1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 440349
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCSCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCSCC1
• InChI: InChI=1S/C19H28N2O4S/c1-24-16-6-3-5-15(17(16)25-2)13-21-8-4-7-19(23,18(21)22)14-20-9-11-26-12-10-20/h3,5-6,23H,4,7-14H2,1-2H3
• InChIKey: ZBUYTQBAUJPPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7615753
• LogD (pH = 7.4): -0.0044093975
• Log P: 1.0824614
• 摩尔折射率: 104.1307 cm^3
• 极化性: 40.59189 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.39
• LOG S: -3.16
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6