(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[3-(dimethylamino)propyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 673649
• 分子式: C27H37FN4O4
• 平均质量: 500.6054832
• 单一同位素质量: 500.2798839
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN(C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCCN(C)C
• InChI: InChI=1S/C27H37FN4O4/c1-31(2)13-5-12-29-26(33)20-15-21(27(34)30-23-9-7-22(28)8-10-23)18-32(17-20)16-19-6-11-24(35-3)25(14-19)36-4/h6-11,14,20-21H,5,12-13,15-18H2,1-4H3,(H,29,33)(H,30,34)/t20-,21+/m0/s1
• InChIKey: BERACCVSXRAIJM-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[3-(dimethylamino)propyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-N3-[3-(dimethylamino)propyl]-N5-(4-fluorophenyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-1-(3,4-dimethoxybenzyl)-N-[3-(dimethylamino)propyl]-N'-(4-fluorophenyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.156545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9427123
• LogD (pH = 7.4): -0.76530826
• Log P: 2.2793117
• 摩尔折射率: 139.938 cm^3
• 极化性: 53.295578 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.26
• LOG S: -2.59
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8