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

• ChemBase编号: 846241
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccn1)NCc1cccnc1
• InChI: InChI=1S/C23H31N5O/c29-23(26-16-19-5-3-10-24-15-19)20-6-4-12-28(17-20)22-8-13-27(14-9-22)18-21-7-1-2-11-25-21/h1-3,5,7,10-11,15,20,22H,4,6,8-9,12-14,16-18H2,(H,26,29)
• InChIKey: ARLGOJOVILLVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0704732
• LogD (pH = 7.4): -1.667823
• Log P: 0.95780045
• 摩尔折射率: 114.7752 cm^3
• 极化性: 44.869743 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