3-[(1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 679348
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(CC(Cc2cc(C(=O)O)ccc2)CC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H25NO4/c23-10-11-26-20-6-4-16(5-7-20)14-22-9-8-18(15-22)12-17-2-1-3-19(13-17)21(24)25/h1-7,13,18,23H,8-12,14-15H2,(H,24,25)
• InChIKey: DRWDXODYNYVVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-({1-[4-(2-hydroxyethoxy)benzyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.877461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3352197
• LogD (pH = 7.4): 0.34025282
• Log P: 0.34212402
• 摩尔折射率: 101.321 cm^3
• 极化性: 38.98944 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.84
• LOG S: -4.22
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8