4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]benzoic acid

• ChemBase编号: 507686
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C1(CC1)(CN(Cc1ccc(C(=O)O)cc1)C)CO
• Canonical SMILES: OCC1(CC1)CN(Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C14H19NO3/c1-15(9-14(10-16)6-7-14)8-11-2-4-12(5-3-11)13(17)18/h2-5,16H,6-10H2,1H3,(H,17,18)
• InChIKey: MXRWUFMGWCSCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]benzoic acid
• IUPAC传统名: 4-[({[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino)methyl]benzoic acid
• 别名: 4-{[{[1-(hydroxymethyl)cyclopropyl]methyl}(methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6547906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2826018
• LogD (pH = 7.4): -1.2890601
• Log P: -1.2794356
• 摩尔折射率: 69.9717 cm^3
• 极化性: 26.958067 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -0.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6