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

• ChemBase编号: 490413
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(NC(CC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H36N4O/c1-4-17(2)24-22(27)19-8-14-26(15-9-19)21-10-12-25(13-11-21)16-20-7-5-6-18(3)23-20/h5-7,17,19,21H,4,8-16H2,1-3H3,(H,24,27)
• InChIKey: BGSLPSTYBJUMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.018793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2932627
• LogD (pH = 7.4): -0.6807309
• Log P: 1.7223678
• 摩尔折射率: 110.7564 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: 0.94
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5