3-(2,4-dichloro-3-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea

• ChemBase编号: 554085
• 分子式: C18H27Cl2N3O2
• 平均质量: 388.33188
• 单一同位素质量: 387.14803248
• SMILES: C(=O)(Nc1c(c(c(cc1)Cl)C)Cl)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Nc1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C18H27Cl2N3O2/c1-13-15(19)4-5-16(17(13)20)21-18(24)22(2)12-14-6-8-23(9-7-14)10-11-25-3/h4-5,14H,6-12H2,1-3H3,(H,21,24)
• InChIKey: VFPBMGMUNGBQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dichloro-3-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(2,4-dichloro-3-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• 别名: N'-(2,4-dichloro-3-methylphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.080793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38094383
• LogD (pH = 7.4): 2.0456557
• Log P: 3.4867048
• 摩尔折射率: 105.3545 cm^3
• 极化性: 39.95193 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6