1-cyclopropanecarbonyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 475633
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N1CCC(C(=O)NCc2cc(ncc2)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ccnc(c1)C
• InChI: InChI=1S/C17H23N3O2/c1-12-10-13(4-7-18-12)11-19-16(21)14-5-8-20(9-6-14)17(22)15-2-3-15/h4,7,10,14-15H,2-3,5-6,8-9,11H2,1H3,(H,19,21)
• InChIKey: CFLPXKVBJWEYFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(2-methylpyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(2-methyl-4-pyridinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.377895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07643912
• LogD (pH = 7.4): 0.3161711
• Log P: 0.324875
• 摩尔折射率: 83.8065 cm^3
• 极化性: 32.414497 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4