{3-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 319593
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H30N2O2/c1-2-10-20(16-23)11-7-14-22(15-20)19(24)17-8-3-4-9-18(17)21-12-5-6-13-21/h3-4,8-9,23H,2,5-7,10-16H2,1H3
• InChIKey: JJLBKFPPMIERIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [3-propyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9863064
• LogD (pH = 7.4): 2.9867795
• Log P: 2.9867857
• 摩尔折射率: 98.8878 cm^3
• 极化性: 37.40079 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: 1.83
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5