3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 760919
• Molecular Formular: C31H44N4O3
• Molecular Mass: 520.70606
• Monoisotopic Mass: 520.34134129
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(OC)cccc4)CC3)CCN(C2)Cc2ccccc2)[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1
• InChI: InChI=1S/C31H44N4O3/c1-38-30-12-6-5-11-29(30)34-20-18-33(19-21-34)28-15-17-32(22-25-8-3-2-4-9-25)23-26(28)13-14-31(37)35-16-7-10-27(35)24-36/h2-6,8-9,11-12,26-28,36H,7,10,13-24H2,1H3/t26-,27-,28+/m0/s1
• InChIKey: CZIHJXCCUVBUES-HZFUHODCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: [(2S)-1-(3-{(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)-2-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094484
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4995136
• LogD (pH = 7.4): 1.071706
• Log P: 2.9861083
• Molar Refractivity: 153.4665 cm^3
• Polarizability: 59.42859 Å^3
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.96
• Polar Surface Area: 59.49 Å^2
• Rotatable Bonds: 8