[4-({1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 345777
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H28N2O2/c26-17-19-9-7-18(8-10-19)15-20-11-14-25(16-20)23(27)21-5-1-2-6-22(21)24-12-3-4-13-24/h1-2,5-10,20,26H,3-4,11-17H2
• InChIKey: YMFCXXAYRBNWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[2-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: (4-{[1-(2-pyrrolidin-1-ylbenzoyl)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): 3.3663933
• LogD (pH = 7.4): 3.3668666
• Log P: 3.3668728
• 摩尔折射率: 110.4239 cm^3
• 极化性: 41.469208 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5