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

• ChemBase编号: 507139
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(c2ccc(CNC(=O)Nc3cc(C(=O)C)ccc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H27N3O2/c1-16-5-4-12-25(15-16)21-10-8-18(9-11-21)14-23-22(27)24-20-7-3-6-19(13-20)17(2)26/h3,6-11,13,16H,4-5,12,14-15H2,1-2H3,(H2,23,24,27)
• InChIKey: KCKCHCRRGBWYOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.245741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3770244
• LogD (pH = 7.4): 3.7004175
• Log P: 3.7065902
• 摩尔折射率: 110.552 cm^3
• 极化性: 41.129295 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5