1-acetyl-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 614348
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(=O)C)CCC(C(=O)NCC2CCN(CC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H31N3O2/c1-14(22)21-10-6-17(7-11-21)18(23)19-12-15-4-8-20(9-5-15)13-16-2-3-16/h15-17H,2-13H2,1H3,(H,19,23)
• InChIKey: UFESISLIUWAISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-acetyl-N-{[1-(cyclopropylmethyl)piperidin-4-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.00642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2634757
• LogD (pH = 7.4): -2.2007535
• Log P: 0.17489205
• 摩尔折射率: 91.5712 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.72
• LOG S: -2.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5