1-[(3,4-dimethylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 637221
• 分子式: C16H25NO2
• 平均质量: 263.3752
• 单一同位素质量: 263.18852905
• SMILES: N1(Cc2cc(c(cc2)C)C)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H25NO2/c1-13-4-5-15(10-14(13)2)11-17-8-3-6-16(19,12-18)7-9-17/h4-5,10,18-19H,3,6-9,11-12H2,1-2H3
• InChIKey: HIKOBVNEPHGJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(3,4-dimethylbenzyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.83644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2359707
• LogD (pH = 7.4): 0.30975476
• Log P: 2.0105743
• 摩尔折射率: 79.2339 cm^3
• 极化性: 30.627178 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.41
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3