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

• ChemBase编号: 332248
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H33N3O2/c1-19-8-4-5-10-21(19)13-15-27-14-7-9-20(18-27)17-26(2)24(28)25-22-11-6-12-23(16-22)29-3/h4-6,8,10-12,16,20H,7,9,13-15,17-18H2,1-3H3,(H,25,28)
• InChIKey: JWCLYSOVKNSDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8849014
• LogD (pH = 7.4): 2.2888732
• Log P: 4.222611
• 摩尔折射率: 120.4334 cm^3
• 极化性: 45.683716 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6