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

• ChemBase编号: 834767
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C25H35N5O/c1-19-16-26-11-6-22(19)17-27-25(31)21-7-14-30(15-8-21)24-9-12-29(13-10-24)18-23-5-3-4-20(2)28-23/h3-6,11,16,21,24H,7-10,12-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: VRPXCZPKFSMMIT-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-[(3-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[(3-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-[(3-methyl-4-pyridinyl)methyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.9617748
• Log P: 1.4466845
• 摩尔折射率: 124.5619 cm^3
• 极化性: 48.40207 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
• Acid pKa: 15.527246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8446887

Provided by Chembridge

• Log P: 0.72
• LOG S: -3.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1