N-[(3-methoxyphenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 741839
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C19H24N4O3S/c1-26-16-6-2-4-15(10-16)11-20-18(24)8-7-14-5-3-9-23(13-14)19(25)17-12-21-27-22-17/h2,4,6,10,12,14H,3,5,7-9,11,13H2,1H3,(H,20,24)
• InChIKey: JOEZNWUAZYRTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.628409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8073099
• LogD (pH = 7.4): 1.80731
• Log P: 1.80731
• 摩尔折射率: 104.6097 cm^3
• 极化性: 39.34066 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.89
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6