1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 752336
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-12-14(6-7-17(16)23)13-19(25)22-10-2-1-4-15(22)8-11-21-9-3-5-18(21)24/h6-7,12,15,23H,1-5,8-11,13H2
• InChIKey: OBJMOTOETIAFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[2-(3-chloro-4-hydroxyphenyl)acetyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(3-chloro-4-hydroxyphenyl)acetyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 7.9332542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.99293
• LogD (pH = 7.4): 1.8838223
• Log P: 1.9945177
• 摩尔折射率: 97.6301 cm^3
• 极化性: 37.74587 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5