3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea

• ChemBase编号: 734707
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(c(C(C)(C)C)cccc1C)NC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C20H33N3O/c1-15-8-6-10-17(20(2,3)4)18(15)22-19(24)21-12-11-16-9-7-13-23(5)14-16/h6,8,10,16H,7,9,11-14H2,1-5H3,(H2,21,22,24)
• InChIKey: XAJHSJSDPNZJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea
• 别名: N-(2-tert-butyl-6-methylphenyl)-N'-[2-(1-methylpiperidin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.754186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7329582
• LogD (pH = 7.4): 2.090276
• Log P: 4.09154
• 摩尔折射率: 103.0716 cm^3
• 极化性: 39.097164 Å^3
• 极化表面积: 44.37 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: 4.49
• LOG S: -5.45
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5