N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 454944
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)nnsc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C20H26N4O4S/c1-27-16-7-6-15(18(10-16)28-2)11-21-19(25)8-5-14-4-3-9-24(12-14)20(26)17-13-29-23-22-17/h6-7,10,13-14H,3-5,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: BPGWBUDFHKUWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.610792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8559245
• LogD (pH = 7.4): 1.8559247
• Log P: 1.8559247
• 摩尔折射率: 110.5947 cm^3
• 极化性: 41.873867 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.87
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6