2-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 601099
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H25ClN2O2/c19-16-6-4-15(5-7-16)12-17(22)21-11-3-8-18(23,14-21)13-20-9-1-2-10-20/h4-7,23H,1-3,8-14H2
• InChIKey: BDMFMNKLJINGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4-chlorophenyl)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): -1.3554598
• LogD (pH = 7.4): 0.054893985
• Log P: 1.9791216
• 摩尔折射率: 92.7392 cm^3
• 极化性: 36.188248 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: 2.55
• LOG S: -3.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4