1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 545271
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C21H32N2O2/c1-3-11-22-12-8-18(9-13-22)15-20(24)23-14-10-21(25,16-23)19-7-5-4-6-17(19)2/h4-7,18,25H,3,8-16H2,1-2H3
• InChIKey: FCUZKXSSYMCBGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.2356 cm^3
• 极化性: 39.770412 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
• Acid pKa: 13.660416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9491449
• LogD (pH = 7.4): 0.44894868
• Log P: 2.3913846

Provided by Chembridge

• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86