3-(2,5-dimethylphenyl)-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase编号: 552978
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C25H35N3O2/c1-19-7-8-20(2)24(16-19)26-25(29)27(3)17-22-6-5-14-28(18-22)15-13-21-9-11-23(30-4)12-10-21/h7-12,16,22H,5-6,13-15,17-18H2,1-4H3,(H,26,29)
• InChIKey: DVGNCKKBGAAUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenyl)-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC传统名: 3-(2,5-dimethylphenyl)-1-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• 别名: N'-(2,5-dimethylphenyl)-N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.628477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4825709
• LogD (pH = 7.4): 3.0200217
• Log P: 4.736032
• 摩尔折射率: 125.4746 cm^3
• 极化性: 47.44902 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: 4.7
• LOG S: -5.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6