3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea

• ChemBase ID: 863359
• Molecular Formular: C19H30ClN3O2
• Molecular Mass: 367.9134
• Monoisotopic Mass: 367.2026549
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)Nc1c(C)cc(cc1Cl)C)C
• InChI: InChI=1S/C19H30ClN3O2/c1-14-10-15(2)18(17(20)11-14)21-19(24)22(3)12-16-6-5-7-23(13-16)8-9-25-4/h10-11,16H,5-9,12-13H2,1-4H3,(H,21,24)
• InChIKey: JVPSIMBHOUXKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea
• IUPAC Traditional name: 3-(2-chloro-4,6-dimethylphenyl)-1-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-1-methylurea
• Synonyms: N'-(2-chloro-4,6-dimethylphenyl)-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.393971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34181646
• LogD (pH = 7.4): 2.01236
• Log P: 3.4376383
• Molar Refractivity: 105.4921 cm^3
• Polarizability: 39.818947 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: 2.98
• LOG S: -4.43
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6