2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 846767
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-7-17(2)18(12-16)13-19(23)22-11-5-8-20(24,15-22)14-21-9-3-4-10-21/h6-7,12,24H,3-5,8-11,13-15H2,1-2H3
• InChIKey: ZSVKDNKHFUOGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,5-dimethylphenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9326618
• LogD (pH = 7.4): 0.4776921
• Log P: 2.4019196
• 摩尔折射率: 98.0168 cm^3
• 极化性: 37.85205 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: 2.87
• LOG S: -4.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4