methyl 3-{1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate

• ChemBase编号: 355923
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c(NC(=O)N2CCC(CC2)CCC(=O)OC)snc1c1ccccc1
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c1-25-15(23)8-7-13-9-11-22(12-10-13)18(24)20-17-19-16(21-26-17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20,21,24)
• InChIKey: XUDMHDLDLVPQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• IUPAC传统名: methyl 3-{1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidin-4-yl}propanoate
• 别名: methyl 3-(1-{[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]carbonyl}piperidin-4-yl)propanoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 84.42 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.22024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.510083
• LogD (pH = 7.4): 3.5094583
• Log P: 3.510092
• 摩尔折射率: 111.6243 cm^3
• 极化性: 38.355034 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6