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

• ChemBase编号: 393306
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(NC(=O)N2CCC(CC2)C(O)CC)snc1c1ccccc1
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)O
• InChI: InChI=1S/C17H22N4O2S/c1-2-14(22)12-8-10-21(11-9-12)17(23)19-16-18-15(20-24-16)13-6-4-3-5-7-13/h3-7,12,14,22H,2,8-11H2,1H3,(H,18,19,20,23)
• InChIKey: NSFYGGHZZARMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4277887
• LogD (pH = 7.4): 3.427164
• Log P: 3.4277978
• 摩尔折射率: 106.7823 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: 2.05
• LOG S: -3.48
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4