4-(2-hydroxypropan-2-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 580616
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(C(O)(C)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(O)(C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-17(2,23)13-8-10-21(11-9-13)16(22)19-15-18-14(20-24-15)12-6-4-3-5-7-12/h3-7,13,23H,8-11H2,1-2H3,(H,18,19,20,22)
• InChIKey: PVNLSFKIPVILKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxypropan-2-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-hydroxypropan-2-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(1-hydroxy-1-methylethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.220227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0895205
• LogD (pH = 7.4): 3.0888958
• Log P: 3.0895295
• 摩尔折射率: 106.8965 cm^3
• 极化性: 36.34522 Å^3
• 极化表面积: 78.35 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: 1.92
• LOG S: -3.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3