4-(pyrrolidin-1-ylmethyl)-1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-ol

• ChemBase编号: 847108
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c1(C(=O)N2CCC(CC2)(CN2CCCC2)O)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-15-13-16(2)18(4)19(17(15)3)20(24)23-11-7-21(25,8-12-23)14-22-9-5-6-10-22/h13,25H,5-12,14H2,1-4H3
• InChIKey: XFYTVAGVPFZEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-ol
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-ol
• 别名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44009653
• LogD (pH = 7.4): 0.6616653
• Log P: 2.991194
• 摩尔折射率: 104.2686 cm^3
• 极化性: 39.322353 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3