5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxybenzoic acid

• ChemBase编号: 668838
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)O)c(ccc(c1)CN(C1CC1)Cc1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C18H20N2O3/c1-23-17-5-2-14(10-16(17)18(21)22)12-20(15-3-4-15)11-13-6-8-19-9-7-13/h2,5-10,15H,3-4,11-12H2,1H3,(H,21,22)
• InChIKey: QYYKAHFDQRCOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxybenzoic acid
• 别名: 5-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.0267577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34035373
• LogD (pH = 7.4): -0.39163372
• Log P: -0.3387788
• 摩尔折射率: 87.987 cm^3
• 极化性: 33.86426 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.0
• LOG S: -1.89
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7