1-(4-tert-butylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 396877
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-20(2,3)18-9-7-17(8-10-18)19(24)23-14-6-11-21(25,16-23)15-22-12-4-5-13-22/h7-10,25H,4-6,11-16H2,1-3H3
• InChIKey: JLGSGFPRCZKRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(4-tert-butylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3906596
• LogD (pH = 7.4): 1.0275598
• Log P: 2.9399676
• 摩尔折射率: 102.5489 cm^3
• 极化性: 39.552437 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4