N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase编号: 543749
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(sc(nn1)CC)NC(=O)C(N1CCC(CC1)(Cn1cncc1)O)C
• Canonical SMILES: CCc1nnc(s1)NC(=O)C(N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C16H24N6O2S/c1-3-13-19-20-15(25-13)18-14(23)12(2)22-7-4-16(24,5-8-22)10-21-9-6-17-11-21/h6,9,11-12,24H,3-5,7-8,10H2,1-2H3,(H,18,20,23)
• InChIKey: OTPSFEIZUUXBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.274836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1265736
• LogD (pH = 7.4): 0.015126434
• Log P: 0.1028708
• 摩尔折射率: 98.2704 cm^3
• 极化性: 36.45572 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.04
• LOG S: -3.2
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6