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

• ChemBase编号: 835749
• 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(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1F)NCc1ccccn1
• InChI: InChI=1S/C24H31FN4O/c25-23-9-2-1-6-19(23)17-28-14-10-22(11-15-28)29-13-5-7-20(18-29)24(30)27-16-21-8-3-4-12-26-21/h1-4,6,8-9,12,20,22H,5,7,10-11,13-18H2,(H,27,30)
• InChIKey: BBUGBQSVGGNUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0498793
• LogD (pH = 7.4): -0.31954208
• Log P: 2.3181748
• 摩尔折射率: 117.1485 cm^3
• 极化性: 45.411797 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