4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 668981
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(C1CN(C2CCN(C(=O)NCC)CC2)CCC1)NC1CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C17H30N4O2/c1-2-18-17(23)20-10-7-15(8-11-20)21-9-3-4-13(12-21)16(22)19-14-5-6-14/h13-15H,2-12H2,1H3,(H,18,23)(H,19,22)
• InChIKey: URWZBRMTRRRNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-ethylpiperidine-1-carboxamide
• 别名: N~3~-cyclopropyl-N~1~'-ethyl-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.233986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.561849
• LogD (pH = 7.4): -2.2178855
• Log P: -0.19787548
• 摩尔折射率: 90.1904 cm^3
• 极化性: 34.946804 Å^3
• 极化表面积: 64.68 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: 0.28
• LOG S: -2.7
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3