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

• ChemBase编号: 574233
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1c(NC(=O)N2CCC(C(Cc3ccccc3)O)CC2)snc1c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c27-19(15-16-7-3-1-4-8-16)17-11-13-26(14-12-17)22(28)24-21-23-20(25-29-21)18-9-5-2-6-10-18/h1-10,17,19,27H,11-15H2,(H,23,24,25,28)
• InChIKey: ZHCKEPJJUIYOLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.584936
• LogD (pH = 7.4): 4.5843115
• Log P: 4.584945
• 摩尔折射率: 126.8773 cm^3
• 极化性: 44.00417 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.82
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5