4-{[1-(2-methylpropyl)piperidin-4-yl]amino}-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 655477
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N1CCC(NC2CCN(CC2)CC(C)C)CC1)Nc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)NC1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)16-24-12-8-19(9-13-24)22-20-10-14-25(15-11-20)21(26)23-18-6-4-3-5-7-18/h3-7,17,19-20,22H,8-16H2,1-2H3,(H,23,26)
• InChIKey: YAQJGEIZGYGSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methylpropyl)piperidin-4-yl]amino}-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-{[1-(2-methylpropyl)piperidin-4-yl]amino}-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(1-isobutylpiperidin-4-yl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.42515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5747242
• LogD (pH = 7.4): -1.5520393
• Log P: 2.2396302
• 摩尔折射率: 108.7428 cm^3
• 极化性: 41.8904 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5