(3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 369196
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCC)CN(C1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O2/c1-2-3-10-26-22(29)18-13-19(23(30)27-21-6-4-20(24)5-7-21)16-28(15-18)14-17-8-11-25-12-9-17/h4-9,11-12,18-19H,2-3,10,13-16H2,1H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
• InChIKey: WIIKSRNNBUXMCJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-butyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-butyl-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.171125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35045812
• LogD (pH = 7.4): 1.3782986
• Log P: 2.6222765
• 摩尔折射率: 115.8438 cm^3
• 极化性: 43.98314 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -3.94
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6