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

• ChemBase编号: 575938
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H36N4O/c1-17(2)15-23-22(27)19-7-13-26(14-8-19)21-9-11-25(12-10-21)16-20-6-4-5-18(3)24-20/h4-6,17,19,21H,7-16H2,1-3H3,(H,23,27)
• InChIKey: ODQVZGVAJNCCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.119091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.344865
• LogD (pH = 7.4): -0.7323332
• Log P: 1.6707656
• 摩尔折射率: 110.8092 cm^3
• 极化性: 43.470566 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5