{3-[(1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 717079
• 分子式: C20H23F2NO2
• 平均质量: 347.3989264
• 单一同位素质量: 347.16968542
• SMILES: N1(CC(Cc2cc(CO)ccc2)CC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H23F2NO2/c21-20(22)25-19-6-4-15(5-7-19)12-23-9-8-17(13-23)10-16-2-1-3-18(11-16)14-24/h1-7,11,17,20,24H,8-10,12-14H2
• InChIKey: QDDWFFUGTRTSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {3-[(1-{[4-(difluoromethoxy)phenyl]methyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: [3-({1-[4-(difluoromethoxy)benzyl]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): 0.9222374
• LogD (pH = 7.4): 2.3144636
• Log P: 4.265523
• 摩尔折射率: 94.5973 cm^3
• 极化性: 36.053234 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.4
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7