1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 421610
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)F)NCc1ccccn1
• InChI: InChI=1S/C24H31FN4O/c25-21-8-6-19(7-9-21)17-28-14-10-23(11-15-28)29-13-3-4-20(18-29)24(30)27-16-22-5-1-2-12-26-22/h1-2,5-9,12,20,23H,3-4,10-11,13-18H2,(H,27,30)
• InChIKey: MXIBXDQPBGXUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-fluorobenzyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3840885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2100492
• LogD (pH = 7.4): -0.38584644
• Log P: 2.3181748
• 摩尔折射率: 117.1485 cm^3
• 极化性: 45.411945 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6