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

• ChemBase编号: 500551
• 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(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H31FN4O/c25-21-7-3-5-19(15-21)17-28-13-9-23(10-14-28)29-12-4-6-20(18-29)24(30)27-16-22-8-1-2-11-26-22/h1-3,5,7-8,11,15,20,23H,4,6,9-10,12-14,16-18H2,(H,27,30)
• InChIKey: BQKIZIWWPUWSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1924326
• LogD (pH = 7.4): -0.3673444
• Log P: 2.3181748
• 摩尔折射率: 117.1485 cm^3
• 极化性: 45.41193 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