5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-2-methoxybenzoic acid

• ChemBase编号: 465885
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCC1(O)CCCC1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CCC1(O)CCCC1)C
• InChI: InChI=1S/C17H25NO4/c1-18(10-9-17(21)7-3-4-8-17)12-13-5-6-15(22-2)14(11-13)16(19)20/h5-6,11,21H,3-4,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: NHLHQWDQHQZEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)-2-methoxybenzoic acid
• 别名: 5-{[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2941892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6688161
• LogD (pH = 7.4): -0.6791588
• Log P: -0.66764
• 摩尔折射率: 85.7806 cm^3
• 极化性: 33.166016 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.25
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7