3-methyl-1-(2-methylphenyl)-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 537814
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(Nc1c(C)cccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)Nc1ccccc1C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-19-9-4-6-12-22(19)14-16-27-15-8-11-21(18-27)17-26(3)24(28)25-23-13-7-5-10-20(23)2/h4-7,9-10,12-13,21H,8,11,14-18H2,1-3H3,(H,25,28)
• InChIKey: XSGPVLBCHRIGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylphenyl)-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-methyl-1-(2-methylphenyl)-3-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea
• 别名: N-methyl-N'-(2-methylphenyl)-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.632525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5559937
• LogD (pH = 7.4): 2.9599655
• Log P: 4.8937035
• 摩尔折射率: 119.0114 cm^3
• 极化性: 44.951645 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.89
• LOG S: -5.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6