5-chloro-2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenol

• ChemBase编号: 574936
• 分子式: C19H20ClNO3
• 平均质量: 345.82
• 单一同位素质量: 345.11317119
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C19H20ClNO3/c20-16-4-5-17(18(23)10-16)19(24)21-7-6-14(11-21)8-13-2-1-3-15(9-13)12-22/h1-5,9-10,14,22-23H,6-8,11-12H2
• InChIKey: ANKBAYCAYPPNFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenol
• IUPAC传统名: 5-chloro-2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)phenol
• 别名: 5-chloro-2-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.434778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.798532
• LogD (pH = 7.4): 3.5226014
• Log P: 3.8035107
• 摩尔折射率: 95.24 cm^3
• 极化性: 36.175243 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.54
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4