3-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 734622
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NC2CCOCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NC1CCOCC1
• InChI: InChI=1S/C18H24ClN3O3/c19-15-5-4-13(17(23)22-8-2-1-3-9-22)12-16(15)21-18(24)20-14-6-10-25-11-7-14/h4-5,12,14H,1-3,6-11H2,(H2,20,21,24)
• InChIKey: HITLXMVFOOHDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.016177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8146758
• LogD (pH = 7.4): 1.814666
• Log P: 1.814676
• 摩尔折射率: 98.7885 cm^3
• 极化性: 36.927197 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3