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

• ChemBase编号: 612199
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccccn1
• InChI: InChI=1S/C23H31N5O/c29-23(26-16-21-5-1-2-10-25-21)20-4-3-13-28(18-20)22-8-14-27(15-9-22)17-19-6-11-24-12-7-19/h1-2,5-7,10-12,20,22H,3-4,8-9,13-18H2,(H,26,29)
• InChIKey: XQVUFGVQLLPHOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7246253
• LogD (pH = 7.4): -1.7531447
• Log P: 0.95780045
• 摩尔折射率: 114.7752 cm^3
• 极化性: 44.86949 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6