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

• ChemBase编号: 394870
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C24H30N2O2/c27-18-21-6-4-5-19(16-21)15-20-11-14-26(17-20)24(28)22-7-9-23(10-8-22)25-12-2-1-3-13-25/h4-10,16,20,27H,1-3,11-15,17-18H2
• InChIKey: WCVZJRNCZKILCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7966068
• LogD (pH = 7.4): 3.8112514
• Log P: 3.8114414
• 摩尔折射率: 115.0249 cm^3
• 极化性: 43.311012 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: 2.79
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5