1-(2-{1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 865138
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCN2CCCC2=O)c(cc1O)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-25-18-11-15(16(20)12-17(18)23)13-21-8-4-14(5-9-21)6-10-22-7-2-3-19(22)24/h11-12,14,23H,2-10,13H2,1H3
• InChIKey: CUKZVBZXVNRYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-{2-[1-(2-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinyl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.1842575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15742573
• LogD (pH = 7.4): 1.8628438
• Log P: 2.1504827
• 摩尔折射率: 99.9632 cm^3
• 极化性: 38.707203 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6