2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)acetic acid

• ChemBase编号: 685679
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(Cc2ccc(CC(=O)O)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C16H23NO4/c18-12-16(21)6-1-8-17(9-7-16)11-14-4-2-13(3-5-14)10-15(19)20/h2-5,18,21H,1,6-12H2,(H,19,20)
• InChIKey: XQRHCLHVSGXSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)acetic acid
• IUPAC传统名: (4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenyl)acetic acid
• 别名: (4-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0256157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1185052
• LogD (pH = 7.4): -2.1166968
• Log P: -2.1107085
• 摩尔折射率: 80.4591 cm^3
• 极化性: 31.296827 Å^3
• 极化表面积: 81.0 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: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.31
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5