N-butyl-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 333441
• 分子式: C14H24N2O2
• 平均质量: 252.35256
• 单一同位素质量: 252.18377802
• SMILES: N1(CC(C(=O)N(CCCC)C)CCC1=O)C1CC1
• Canonical SMILES: CCCCN(C(=O)C1CCC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C14H24N2O2/c1-3-4-9-15(2)14(18)11-5-8-13(17)16(10-11)12-6-7-12/h11-12H,3-10H2,1-2H3
• InChIKey: SRVGBLCXBWOGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-butyl-1-cyclopropyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.89716005
• LogD (pH = 7.4): 0.8971605
• Log P: 0.8971605
• 摩尔折射率: 70.5419 cm^3
• 极化性: 27.482529 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3