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

• ChemBase编号: 690302
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H26N2O2/c1-22(2)20-5-3-4-19(13-20)21(25)23-11-10-18(14-23)12-16-6-8-17(15-24)9-7-16/h3-9,13,18,24H,10-12,14-15H2,1-2H3
• InChIKey: CTHMWZPDTYXZLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9537745
• LogD (pH = 7.4): 2.9609826
• Log P: 2.9610753
• 摩尔折射率: 102.8829 cm^3
• 极化性: 38.5133 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.010259
• 质子受体: 3