1-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 329984
• 分子式: C16H20ClN5OS
• 平均质量: 365.8809
• 单一同位素质量: 365.10770897
• SMILES: n1c(NC(=O)NC2CCN(Cc3c(Cl)cccc3)CC2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN5OS/c1-11-18-16(24-21-11)20-15(23)19-13-6-8-22(9-7-13)10-12-4-2-3-5-14(12)17/h2-5,13H,6-10H2,1H3,(H2,18,19,20,21,23)
• InChIKey: DZECDGPSIPVSAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.273809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8681751
• LogD (pH = 7.4): 2.5606978
• Log P: 2.9997249
• 摩尔折射率: 98.4823 cm^3
• 极化性: 36.556297 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: 2.89
• LOG S: -4.34
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4