1-(1-methyl-6-oxopiperidin-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 551388
• 分子式: C13H15N5O2S2
• 平均质量: 337.4205
• 单一同位素质量: 337.06671675
• SMILES: s1c(nnc1NC(=O)NC1CN(C(=O)CC1)C)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C13H15N5O2S2/c1-18-7-8(4-5-10(18)19)14-12(20)15-13-17-16-11(22-13)9-3-2-6-21-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,15,17,20)
• InChIKey: KIYVPTMPYZVADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-6-oxopiperidin-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(1-methyl-6-oxopiperidin-3-yl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(1-methyl-6-oxopiperidin-3-yl)-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.279044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.894603
• LogD (pH = 7.4): 0.8940652
• Log P: 0.89461
• 摩尔折射率: 96.1462 cm^3
• 极化性: 32.047745 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.98
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3