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

• ChemBase编号: 542802
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCC(C1)Cc1ccc(cc1)CO)CC
• InChI: InChI=1S/C23H30N2O2/c1-3-24(4-2)22-11-9-21(10-12-22)23(27)25-14-13-20(16-25)15-18-5-7-19(17-26)8-6-18/h5-12,20,26H,3-4,13-17H2,1-2H3
• InChIKey: PBIMUQCEHXARIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[4-(diethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[4-(diethylamino)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [4-({1-[4-(diethylamino)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): 3.6470983
• LogD (pH = 7.4): 3.6743326
• Log P: 3.6746912
• 摩尔折射率: 112.3801 cm^3
• 极化性: 42.2001 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.61
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7