3-(2-chloropyridin-3-yl)-1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 369392
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(c2ccc(CNC(=O)Nc3c(nccc3)Cl)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C19H23ClN4O/c1-14-4-3-11-24(13-14)16-8-6-15(7-9-16)12-22-19(25)23-17-5-2-10-21-18(17)20/h2,5-10,14H,3-4,11-13H2,1H3,(H2,22,23,25)
• InChIKey: VXPXFEUYKLQMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloropyridin-3-yl)-1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(2-chloropyridin-3-yl)-1-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea
• 别名: N-(2-chloropyridin-3-yl)-N'-[4-(3-methylpiperidin-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.356335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4259207
• LogD (pH = 7.4): 3.7492745
• Log P: 3.755492
• 摩尔折射率: 103.8584 cm^3
• 极化性: 38.440742 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.03
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4