6-{[2-(1-hydroxycyclopentyl)ethyl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 598281
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(=O)(c1cnc(NCCC2(O)CCCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NCCC1(O)CCCC1)C
• InChI: InChI=1S/C15H23N3O2/c1-18(2)14(19)12-5-6-13(17-11-12)16-10-9-15(20)7-3-4-8-15/h5-6,11,20H,3-4,7-10H2,1-2H3,(H,16,17)
• InChIKey: NJQRFSUKKZBOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1-hydroxycyclopentyl)ethyl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[2-(1-hydroxycyclopentyl)ethyl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[2-(1-hydroxycyclopentyl)ethyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.741399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6400658
• LogD (pH = 7.4): 0.7672201
• Log P: 0.76912975
• 摩尔折射率: 80.7407 cm^3
• 极化性: 29.875345 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.19
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5