4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid

• ChemBase编号: 609038
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: N(Cc1c(OC)cccc1)(Cc1cnccc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22N2O3/c1-27-21-7-3-2-6-20(21)16-24(15-18-5-4-12-23-13-18)14-17-8-10-19(11-9-17)22(25)26/h2-13H,14-16H2,1H3,(H,25,26)
• InChIKey: CCDMVLRURQJSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid
• IUPAC传统名: 4-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)benzoic acid
• 别名: 4-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7688818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0153451
• LogD (pH = 7.4): 0.7520467
• Log P: 1.0084355
• 摩尔折射率: 105.3884 cm^3
• 极化性: 40.502598 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.6
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8