3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

• ChemBase编号: 415972
• 分子式: C27H35ClFN3O2
• 平均质量: 488.0371032
• 单一同位素质量: 487.24018328
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)NCCc1ccc(cc1)F
• InChI: InChI=1S/C27H35ClFN3O2/c28-24-6-1-22(2-7-24)19-31-14-12-26(32-15-17-34-18-16-32)23(20-31)5-10-27(33)30-13-11-21-3-8-25(29)9-4-21/h1-4,6-9,23,26H,5,10-20H2,(H,30,33)/t23-,26+/m0/s1
• InChIKey: SMHCLMXWELLUDI-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(4-chlorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.262003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49412698
• LogD (pH = 7.4): 2.8250704
• Log P: 3.9477818
• 摩尔折射率: 135.5178 cm^3
• 极化性: 52.555378 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9