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

• ChemBase编号: 826576
• 分子式: C29H32FN3O4
• 平均质量: 505.5804832
• 单一同位素质量: 505.23768474
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C29H32FN3O4/c1-36-26-13-8-21(14-27(26)37-2)16-31-28(34)22-15-23(29(35)32-25-11-9-24(30)10-12-25)19-33(18-22)17-20-6-4-3-5-7-20/h3-14,22-23H,15-19H2,1-2H3,(H,31,34)(H,32,35)/t22-,23+/m0/s1
• InChIKey: WMMNKUDVUZFPRQ-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.142851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6544744
• LogD (pH = 7.4): 2.1698635
• Log P: 3.9251804
• 摩尔折射率: 141.6661 cm^3
• 极化性: 53.98324 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.22
• LOG S: -4.66
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7