1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 733807
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1cscc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1cscc1
• InChI: InChI=1S/C20H26N2O4S/c1-25-17-6-3-5-16(18(17)26-2)12-22-9-4-8-20(24,19(22)23)14-21-11-15-7-10-27-13-15/h3,5-7,10,13,21,24H,4,8-9,11-12,14H2,1-2H3
• InChIKey: AZFOGISAOKAOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(3-thienylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9442038
• LogD (pH = 7.4): 0.73647845
• Log P: 1.8431697
• 摩尔折射率: 105.1943 cm^3
• 极化性: 40.983128 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.54
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8