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

• ChemBase ID: 554085
• Molecular Formular: C18H27Cl2N3O2
• Molecular Mass: 388.33188
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichloro-3-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• IUPAC Traditional name: 3-(2,4-dichloro-3-methylphenyl)-1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1-methylurea
• Synonyms: N'-(2,4-dichloro-3-methylphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.080793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38094383
• LogD (pH = 7.4): 2.0456557
• Log P: 3.4867048
• Molar Refractivity: 105.3545 cm^3
• Polarizability: 39.95193 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -5.0
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6