3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(piperidin-4-yl)urea

• ChemBase编号: 413909
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NC1CCNCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(s1)NC(=O)NC1CCNCC1
• InChI: InChI=1S/C17H23N5O3S/c1-24-13-4-3-11(9-14(13)25-2)10-15-21-22-17(26-15)20-16(23)19-12-5-7-18-8-6-12/h3-4,9,12,18H,5-8,10H2,1-2H3,(H2,19,20,22,23)
• InChIKey: KWBHVDPZJLDYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(piperidin-4-yl)urea
• IUPAC传统名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(piperidin-4-yl)urea
• 别名: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-piperidin-4-ylurea

理论计算性质

JChem

• Acid pKa: 10.502053
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3736145
• LogD (pH = 7.4): -1.6837943
• Log P: 0.37922722
• 摩尔折射率: 101.5443 cm^3
• 极化性: 37.894775 Å^3
• 极化表面积: 97.4 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: 6
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 6