4-[(dimethylamino)methyl]-1-[(6-methylpyridin-2-yl)methyl]azepan-4-ol

• ChemBase编号: 741171
• 分子式: C16H27N3O
• 平均质量: 277.40508
• 单一同位素质量: 277.2154125
• SMILES: n1c(CN2CCC(CN(C)C)(O)CCC2)cccc1C
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C16H27N3O/c1-14-6-4-7-15(17-14)12-19-10-5-8-16(20,9-11-19)13-18(2)3/h4,6-7,20H,5,8-13H2,1-3H3
• InChIKey: QJDJSENTGOJDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[(6-methylpyridin-2-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[(6-methylpyridin-2-yl)methyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1302567
• LogD (pH = 7.4): -2.0512416
• Log P: 0.6876477
• 摩尔折射率: 82.7907 cm^3
• 极化性: 32.56005 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: 0.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4