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

• ChemBase编号: 616478
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H31FN4O/c25-22-7-1-4-19(14-22)17-28-12-8-23(9-13-28)29-11-3-6-21(18-29)24(30)27-16-20-5-2-10-26-15-20/h1-2,4-5,7,10,14-15,21,23H,3,6,8-9,11-13,16-18H2,(H,27,30)
• InChIKey: ORLQQHXUGLFOET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3274589
• LogD (pH = 7.4): -0.46954927
• Log P: 2.236703
• 摩尔折射率: 117.6707 cm^3
• 极化性: 45.411083 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