1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 333266
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(CC(C(=O)NCc2nc(ccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1cccc(n1)C
• InChI: InChI=1S/C16H21N3O2/c1-11-3-2-4-13(18-11)9-17-16(21)12-5-8-15(20)19(10-12)14-6-7-14/h2-4,12,14H,5-10H2,1H3,(H,17,21)
• InChIKey: XWBFUMJYXPOYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[(6-methyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 30.577795 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.180681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.017175645
• LogD (pH = 7.4): 0.06802302
• Log P: 0.06922814
• 摩尔折射率: 78.2966 cm^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.54