1-(1-methylpiperidin-3-yl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 375466
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)NC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)Nc1nnc(s1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H23N5O2S/c1-23-11-5-8-14(12-23)19-17(25)20-18-22-21-16(26-18)10-9-15(24)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H2,19,20,22,25)
• InChIKey: JFYQXNBIBKEQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-3-yl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(1-methylpiperidin-3-yl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(1-methylpiperidin-3-yl)-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.235854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6392207
• LogD (pH = 7.4): 1.1129006
• Log P: 1.7467583
• 摩尔折射率: 103.6803 cm^3
• 极化性: 38.482765 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6