2-[4-(dimethylamino)phenyl]-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 738612
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N2O2/c1-23(2)21-9-7-18(8-10-21)14-22(26)24-12-11-20(15-24)13-17-3-5-19(16-25)6-4-17/h3-10,20,25H,11-16H2,1-2H3
• InChIKey: SYIWMDWNWBSFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: {4-[(1-{[4-(dimethylamino)phenyl]acetyl}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): 2.8469303
• LogD (pH = 7.4): 2.9399164
• Log P: 2.9412405
• 摩尔折射率: 106.9343 cm^3
• 极化性: 40.576885 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6