1-cyclopentyl-N-[(4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 608640
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C(=O)NCc2c(cc(nc2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-9-14(2)20-10-16(13)11-21-19(24)15-7-8-18(23)22(12-15)17-5-3-4-6-17/h9-10,15,17H,3-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: SQPXICQJBOOKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(4,6-dimethylpyridin-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(4,6-dimethyl-3-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 93.062 cm^3
• 极化性: 36.015354 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: 15.474946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59582233
• LogD (pH = 7.4): 1.3563961
• Log P: 1.3903149

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: 1.28
• LOG S: -1.4