3-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1-[2-(piperidin-1-yl)ethyl]urea

• ChemBase编号: 500847
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: n1(c2c(cc(NC(=O)NCCN3CCCCC3)cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncn1)NCCN1CCCCC1
• InChI: InChI=1S/C16H21ClN6O/c17-14-10-13(4-5-15(14)23-12-18-11-20-23)21-16(24)19-6-9-22-7-2-1-3-8-22/h4-5,10-12H,1-3,6-9H2,(H2,19,21,24)
• InChIKey: SDMKLTVUJXGSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1-[2-(piperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-1-[2-(piperidin-1-yl)ethyl]urea
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-(2-piperidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.287303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82174724
• LogD (pH = 7.4): 0.94292134
• Log P: 1.9734409
• 摩尔折射率: 96.9961 cm^3
• 极化性: 36.28237 Å^3
• 极化表面积: 75.08 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: 2.69
• LOG S: -4.04
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5