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

• ChemBase编号: 662999
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)COc2c(Cl)cccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)COc1ccccc1Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-15-6-1-2-7-16(15)24-12-17(22)21-11-5-8-18(23,14-21)13-20-9-3-4-10-20/h1-2,6-7,23H,3-5,8-14H2
• InChIKey: YPCQNHVPEUXEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6728959
• LogD (pH = 7.4): -0.26254186
• Log P: 1.6616852
• 摩尔折射率: 93.9794 cm^3
• 极化性: 36.90713 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5