3-(2-chloro-4-methylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

• ChemBase编号: 472364
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: C(=O)(Nc1c(cc(cc1)C)Cl)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-12-4-5-15(14(17)9-12)19-16(22)18-6-8-20-7-2-3-13(10-20)11-21/h4-5,9,13,21H,2-3,6-8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: KBLOTSCSZLJAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4-methylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• IUPAC传统名: 3-(2-chloro-4-methylphenyl)-1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea
• 别名: N-(2-chloro-4-methylphenyl)-N'-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.389084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.59294325
• LogD (pH = 7.4): 1.18113
• Log P: 2.0574143
• 摩尔折射率: 90.803 cm^3
• 极化性: 34.309692 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.52
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5