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

• ChemBase编号: 441673
• 分子式: C20H21F2NO3
• 平均质量: 361.3824464
• 单一同位素质量: 361.14894998
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H21F2NO3/c21-20(22)26-18-7-5-17(6-8-18)19(25)23-10-9-16(12-23)11-14-1-3-15(13-24)4-2-14/h1-8,16,20,24H,9-13H2
• InChIKey: YMFGQJMQUQVETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[4-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[4-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[4-(difluoromethoxy)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6221182
• LogD (pH = 7.4): 3.6221185
• Log P: 3.6221185
• 摩尔折射率: 94.9264 cm^3
• 极化性: 35.655937 Å^3
• 极化表面积: 49.77 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: 2.43
• LOG S: -3.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6