1-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 835938
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC1)C1CN(Cc2c(cc(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)N1CCCC1=O)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-16-11-18(25-3)17(24-2)10-14(16)12-20-8-4-6-15(13-20)21-9-5-7-19(21)22/h10-11,15H,4-9,12-13H2,1-3H3
• InChIKey: XLJORLRCYOKBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-[1-(2,4,5-trimethoxybenzyl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39541423
• LogD (pH = 7.4): 1.1363829
• Log P: 1.3797351
• 摩尔折射率: 96.3871 cm^3
• 极化性: 37.580822 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.86
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6