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

• ChemBase编号: 419662
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C20H30N2O2/c1-15-11-17(3)18(12-16(15)2)19(23)22-10-6-7-20(24,14-22)13-21-8-4-5-9-21/h11-12,24H,4-10,13-14H2,1-3H3
• InChIKey: NKTWIZDRANMPAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39942178
• LogD (pH = 7.4): 1.0109003
• Log P: 2.9351757
• 摩尔折射率: 99.0066 cm^3
• 极化性: 37.556896 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: 2.33
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3