3-(2,4-dimethylphenyl)-1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea

• ChemBase编号: 425965
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H35N3O/c1-19-11-12-24(21(3)16-19)26-25(29)27(4)17-22-9-7-14-28(18-22)15-13-23-10-6-5-8-20(23)2/h5-6,8,10-12,16,22H,7,9,13-15,17-18H2,1-4H3,(H,26,29)
• InChIKey: RVIBWKZOXNMDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethylphenyl)-1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea
• IUPAC传统名: 3-(2,4-dimethylphenyl)-1-methyl-1-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)urea
• 别名: N'-(2,4-dimethylphenyl)-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.02595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0694149
• LogD (pH = 7.4): 3.4733868
• Log P: 5.407125
• 摩尔折射率: 124.0526 cm^3
• 极化性: 46.71739 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6