N-[1-(methoxymethyl)cyclopentyl]-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 583854
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(C(=O)NC2(COC)CCCC2)cc(c(nc1)C)C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1cnc(c(c1)C)C
• InChI: InChI=1S/C15H22N2O2/c1-11-8-13(9-16-12(11)2)14(18)17-15(10-19-3)6-4-5-7-15/h8-9H,4-7,10H2,1-3H3,(H,17,18)
• InChIKey: KGHCNDSRYDAQCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-5,6-dimethylpyridine-3-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.408514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6294398
• LogD (pH = 7.4): 1.7051135
• Log P: 1.7061764
• 摩尔折射率: 74.8552 cm^3
• 极化性: 28.649319 Å^3
• 极化表面积: 51.22 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: 2.06
• LOG S: -2.87
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4