N-ethyl-4-{[1-(propan-2-yl)piperidin-4-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 501816
• 分子式: C16H32N4O
• 平均质量: 296.45148
• 单一同位素质量: 296.25761166
• SMILES: C(=O)(N1CCC(NC2CCN(CC2)C(C)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H32N4O/c1-4-17-16(21)20-11-7-15(8-12-20)18-14-5-9-19(10-6-14)13(2)3/h13-15,18H,4-12H2,1-3H3,(H,17,21)
• InChIKey: CBBZVNKROACHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[1-(propan-2-yl)piperidin-4-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[(1-isopropylpiperidin-4-yl)amino]piperidine-1-carboxamide
• 别名: N-ethyl-4-[(1-isopropylpiperidin-4-yl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.4449344
• LogD (pH = 7.4): -3.4452987
• Log P: 0.107949585
• 摩尔折射率: 87.3562 cm^3
• 极化性: 34.137993 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.77
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4