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

• ChemBase编号: 317880
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: s1c(nnc1c1ccccc1)NC(=O)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)Nc1nnc(s1)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c23-10-9-22-8-4-5-13(12-22)11-18-16(24)19-17-21-20-15(25-17)14-6-2-1-3-7-14/h1-3,6-7,13,23H,4-5,8-12H2,(H2,18,19,21,24)
• InChIKey: YJHNIDCSBDPDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.332566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6198921
• LogD (pH = 7.4): 0.07682547
• Log P: 1.2423594
• 摩尔折射率: 110.8631 cm^3
• 极化性: 37.87608 Å^3
• 极化表面积: 90.38 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: 3
• Log P: 1.89
• LOG S: -3.45
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 6