1-(2-chloropyridin-3-yl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea

• ChemBase编号: 721542
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: C(=O)(Nc1c(nccc1)Cl)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C15H23ClN4O2/c16-14-13(6-3-7-17-14)19-15(22)18-8-4-10-20-9-2-1-5-12(20)11-21/h3,6-7,12,21H,1-2,4-5,8-11H2,(H2,18,19,22)
• InChIKey: YDMOIAVZGVFQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea
• 别名: N-(2-chloropyridin-3-yl)-N'-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}urea

理论计算性质

JChem

• Acid pKa: 11.377183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1977875
• LogD (pH = 7.4): -0.6073495
• Log P: 1.0062716
• 摩尔折射率: 89.1926 cm^3
• 极化性: 33.576077 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6