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

• ChemBase编号: 787170
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(NC(CC)CC)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C23H38N4O/c1-4-20(5-2)25-23(28)19-9-15-27(16-10-19)22-11-13-26(14-12-22)17-21-8-6-7-18(3)24-21/h6-8,19-20,22H,4-5,9-17H2,1-3H3,(H,25,28)
• InChIKey: XFMOMZCTFVHMJC-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-(pentan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pentan-3-yl)piperidine-4-carboxamide
• 别名: N-(1-ethylpropyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.039953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7707405
• LogD (pH = 7.4): -0.1582085
• Log P: 2.2448902
• 摩尔折射率: 115.2804 cm^3
• 极化性: 45.314865 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.84
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7