methyl 3-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate

• ChemBase ID: 729048
• Molecular Formular: C32H41N3O4
• Molecular Mass: 531.68564
• Monoisotopic Mass: 531.30970681
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@@H]([C@H](N2CCN(c3c(OC)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C32H41N3O4/c1-37-30-14-12-24-8-4-5-9-26(24)27(30)23-33-17-16-28(25(22-33)13-15-32(36)39-3)34-18-20-35(21-19-34)29-10-6-7-11-31(29)38-2/h4-12,14,25,28H,13,15-23H2,1-3H3/t25-,28+/m0/s1
• InChIKey: GDAKIWLZBHTKSJ-LBNVMWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]propanoate
• Synonyms: methyl 3-{(3S*,4R*)-1-[(2-methoxy-1-naphthyl)methyl]-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.275505
• LogD (pH = 7.4): 2.2669358
• Log P: 4.547936
• Molar Refractivity: 156.0299 cm^3
• Polarizability: 61.767212 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.42
• LOG S: -4.44
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 7