1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea

• ChemBase ID: 326920
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C17H27N3O2/c1-4-20-9-5-6-14(12-20)11-18-17(21)19-16-8-7-15(22-3)10-13(16)2/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H2,18,19,21)
• InChIKey: MZWKRHYVRCKNTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea
• IUPAC Traditional name: 1-[(1-ethylpiperidin-3-yl)methyl]-3-(4-methoxy-2-methylphenyl)urea
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-N'-(4-methoxy-2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9327805
• LogD (pH = 7.4): 0.57623667
• Log P: 2.3426085
• Molar Refractivity: 90.9177 cm^3
• Polarizability: 34.31209 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.62
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5