1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 460734
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H33N5O/c1-19-5-2-8-22(27-19)18-28-13-9-23(10-14-28)29-12-4-7-21(17-29)24(30)26-16-20-6-3-11-25-15-20/h2-3,5-6,8,11,15,21,23H,4,7,9-10,12-14,16-18H2,1H3,(H,26,30)
• InChIKey: IQOZAZQSQJIFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(6-methylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0197089
• LogD (pH = 7.4): -1.5433353
• Log P: 1.0891706
• 摩尔折射率: 119.3667 cm^3
• 极化性: 46.63602 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: 0.88
• LOG S: -1.62
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6