3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 862603
• Molecular Formular: C29H38ClFN4O
• Molecular Mass: 513.0896232
• Monoisotopic Mass: 512.27181776
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2cc(Cl)ccc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H38ClFN4O/c30-25-5-3-4-23(20-25)21-32-15-12-28(34-13-1-2-14-34)24(22-32)6-11-29(36)35-18-16-33(17-19-35)27-9-7-26(31)8-10-27/h3-5,7-10,20,24,28H,1-2,6,11-19,21-22H2/t24-,28+/m0/s1
• InChIKey: ZRERYYXJMIYTMO-RBJSKKJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.033288788
• LogD (pH = 7.4): 1.7561212
• Log P: 4.520861
• Molar Refractivity: 146.062 cm^3
• Polarizability: 55.955437 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -5.46
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 7