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

• ChemBase编号: 690936
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(C(=O)NCc2nc(ccc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cccc(n1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-7-6-8-17(22-15)13-21-20(25)16-11-12-19(24)23(14-16)18-9-4-2-3-5-10-18/h6-8,16,18H,2-5,9-14H2,1H3,(H,21,25)
• InChIKey: KSZIBNGVVZUJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7610989
• LogD (pH = 7.4): 1.8462977
• Log P: 1.8475028
• 摩尔折射率: 96.7006 cm^3
• 极化性: 37.93369 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: 2.47
• LOG S: -4.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4