2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 513377
• 分子式: C23H33N3O4S
• 平均质量: 447.59082
• 单一同位素质量: 447.21917755
• SMILES: N1(C(=O)SCC1=O)CC(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)CN1C(=O)CSC1=O)CC(C)C
• InChI: InChI=1S/C23H33N3O4S/c1-17(2)12-25(21(27)15-26-22(28)16-31-23(26)29)13-18-8-10-24(11-9-18)14-19-6-4-5-7-20(19)30-3/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: RAPPYAFBIWVDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide
• 别名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.139933
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43088776
• LogD (pH = 7.4): 1.3338631
• Log P: 2.3628166
• 摩尔折射率: 123.2256 cm^3
• 极化性: 47.98896 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.67
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7