1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 663344
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(CN(C2CCN(C(=O)C)CC2)CC1)(c1c(C)cccc1)O
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C18H26N2O2/c1-14-5-3-4-6-17(14)18(22)9-12-20(13-18)16-7-10-19(11-8-16)15(2)21/h3-6,16,22H,7-13H2,1-2H3
• InChIKey: HMCGNNJBYWGFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.680026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.425093
• LogD (pH = 7.4): -0.9352167
• Log P: 0.863633
• 摩尔折射率: 88.1127 cm^3
• 极化性: 34.240917 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.77
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2