3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-1-(4-phenylphenyl)urea

• ChemBase编号: 637590
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1ccc(c2ccccc2)cc1)NCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-14-13-24-12-4-5-17(16-24)15-22-21(26)23-20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17,25H,4-5,12-16H2,(H2,22,23,26)
• InChIKey: KOHPQIMXFQITRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-1-(4-phenylphenyl)urea
• IUPAC传统名: 3-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}-1-(4-phenylphenyl)urea
• 别名: N-biphenyl-4-yl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.547051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.45686978
• LogD (pH = 7.4): 1.2402604
• Log P: 2.5871737
• 摩尔折射率: 106.0932 cm^3
• 极化性: 41.624676 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.73
• LOG S: -4.96
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6