[3-({1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 559245
• 分子式: C19H21ClFNO
• 平均质量: 333.8275432
• 单一同位素质量: 333.1295702
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H21ClFNO/c20-19-10-18(21)5-4-17(19)12-22-7-6-15(11-22)8-14-2-1-3-16(9-14)13-23/h1-5,9-10,15,23H,6-8,11-13H2
• InChIKey: YWGAHQYAZYFHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(2-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5678006
• LogD (pH = 7.4): 3.341419
• Log P: 4.243182
• 摩尔折射率: 93.1464 cm^3
• 极化性: 35.666237 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.39
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5