3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]urea

• ChemBase编号: 606874
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(NC(=O)NCC2(CCN(CC2)C)c2ccccc2)snc1C
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)Nc1snc(n1)C)c1ccccc1
• InChI: InChI=1S/C17H23N5OS/c1-13-19-16(24-21-13)20-15(23)18-12-17(8-10-22(2)11-9-17)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H2,18,19,20,21,23)
• InChIKey: QNIBNPKOCQZTTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]urea
• IUPAC传统名: 3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]urea
• 别名: N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.295113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46024355
• LogD (pH = 7.4): 1.2390354
• Log P: 2.521811
• 摩尔折射率: 98.376 cm^3
• 极化性: 36.485844 Å^3
• 极化表面积: 70.15 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: 2.57
• LOG S: -3.91
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4