1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(propan-2-yl)urea

• ChemBase编号: 835594
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C20H33N3O/c1-15(2)12-17-7-9-18(10-8-17)13-23-11-5-6-19(14-23)22-20(24)21-16(3)4/h7-10,15-16,19H,5-6,11-14H2,1-4H3,(H2,21,22,24)
• InChIKey: SBRZBLFOMXRDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-isopropyl-1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)urea
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.281783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.186989
• LogD (pH = 7.4): 2.9594202
• Log P: 3.7551613
• 摩尔折射率: 100.7381 cm^3
• 极化性: 39.18584 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.91
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6