2-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzoic acid

• ChemBase编号: 441990
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(c2ccc(CN(C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C21H26N2O2/c1-22(2)14-16-9-11-17(12-10-16)20-8-5-13-23(20)15-18-6-3-4-7-19(18)21(24)25/h3-4,6-7,9-12,20H,5,8,13-15H2,1-2H3,(H,24,25)
• InChIKey: PNCUYZOARGHBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzoic acid
• IUPAC传统名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzoic acid
• 别名: 2-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.173285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0522974
• LogD (pH = 7.4): -0.34433484
• Log P: 0.7336724
• 摩尔折射率: 102.2234 cm^3
• 极化性: 39.308426 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6