4-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 470145
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(c(ncc1CO)C)O)CN(CCN1CCCCCC1)C
• Canonical SMILES: OCc1cnc(c(c1CN(CCN1CCCCCC1)C)O)C
• InChI: InChI=1S/C17H29N3O2/c1-14-17(22)16(15(13-21)11-18-14)12-19(2)9-10-20-7-5-3-4-6-8-20/h11,21-22H,3-10,12-13H2,1-2H3
• InChIKey: HSVRWBRWHMTMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-({[2-(azepan-1-yl)ethyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[(2-azepan-1-ylethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.073407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2726717
• LogD (pH = 7.4): -0.5480056
• Log P: 0.112227485
• 摩尔折射率: 90.5942 cm^3
• 极化性: 34.991264 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.77
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6