4-(hydroxymethyl)-1-({4-[methyl(phenyl)amino]phenyl}methyl)azepan-4-ol

• ChemBase编号: 331908
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N(c1ccc(CN2CCC(O)(CO)CCC2)cc1)(c1ccccc1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C21H28N2O2/c1-22(19-6-3-2-4-7-19)20-10-8-18(9-11-20)16-23-14-5-12-21(25,17-24)13-15-23/h2-4,6-11,24-25H,5,12-17H2,1H3
• InChIKey: LWSZDEHRMOLZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-({4-[methyl(phenyl)amino]phenyl}methyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-({4-[methyl(phenyl)amino]phenyl}methyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{4-[methyl(phenyl)amino]benzyl}azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.836437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5454208
• LogD (pH = 7.4): 1.0554578
• Log P: 2.6473334
• 摩尔折射率: 102.5344 cm^3
• 极化性: 39.682655 Å^3
• 极化表面积: 46.94 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: 2.28
• LOG S: -2.62
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5