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

• ChemBase编号: 789375
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H33N5O/c1-19-5-4-7-22(27-19)18-28-13-10-23(11-14-28)29-15-8-20(9-16-29)24(30)26-17-21-6-2-3-12-25-21/h2-7,12,20,23H,8-11,13-18H2,1H3,(H,26,30)
• InChIKey: JHRURCWNJGRBPY-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-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0188777
• LogD (pH = 7.4): -1.3885943
• Log P: 1.014735
• 摩尔折射率: 118.9985 cm^3
• 极化性: 46.63688 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: 0.27
• LOG S: -3.08
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6