4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol

• ChemBase编号: 393578
• 分子式: C14H28N6O
• 平均质量: 296.41172
• 单一同位素质量: 296.23245955
• SMILES: n1nn(c(n1)C)CCCN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)CCCn1nnnc1C)C
• InChI: InChI=1S/C14H28N6O/c1-13-15-16-17-20(13)10-5-9-19-8-4-6-14(21,7-11-19)12-18(2)3/h21H,4-12H2,1-3H3
• InChIKey: ANTXIQDOXOSAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -7.2238417
• LogD (pH = 7.4): -4.4221883
• Log P: -0.6677838
• 摩尔折射率: 97.1374 cm^3
• 极化性: 32.129 Å^3
• 极化表面积: 70.31 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.11
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6