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

• ChemBase编号: 356235
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(CC(C(=O)NCc2cc(F)ccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H31FN4O/c25-22-5-1-3-20(15-22)16-27-24(30)21-4-2-12-29(18-21)23-8-13-28(14-9-23)17-19-6-10-26-11-7-19/h1,3,5-7,10-11,15,21,23H,2,4,8-9,12-14,16-18H2,(H,27,30)
• InChIKey: XMTVOBZSPRCXBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4353306
• LogD (pH = 7.4): -0.5093326
• Log P: 2.236703
• 摩尔折射率: 117.6707 cm^3
• 极化性: 45.410828 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