[3-({1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 449988
• 分子式: C20H23ClFNO2
• 平均质量: 363.8535232
• 单一同位素质量: 363.14013488
• SMILES: c1(c(cc(cc1Cl)CN1CC(Cc2cc(CO)ccc2)CC1)F)OC
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C20H23ClFNO2/c1-25-20-18(21)9-17(10-19(20)22)12-23-6-5-15(11-23)7-14-3-2-4-16(8-14)13-24/h2-4,8-10,15,24H,5-7,11-13H2,1H3
• InChIKey: PCCORGNLHMGOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (3-{[1-(3-chloro-5-fluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6167371
• LogD (pH = 7.4): 3.3810751
• Log P: 4.085511
• 摩尔折射率: 99.6096 cm^3
• 极化性: 38.21158 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.46
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6