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

• ChemBase编号: 779179
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CC(CO)(CCC2)CC)snc1c1ccccc1
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2S/c1-2-17(12-22)9-6-10-21(11-17)16(23)19-15-18-14(20-24-15)13-7-4-3-5-8-13/h3-5,7-8,22H,2,6,9-12H2,1H3,(H,18,19,20,23)
• InChIKey: XDVBANPCEMOLAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5244174
• LogD (pH = 7.4): 3.523791
• Log P: 3.5244265
• 摩尔折射率: 106.6846 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4