3-(3,4-dimethoxyphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea

• ChemBase ID: 779116
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: N1(CC(CNC(=O)Nc2cc(c(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)21-9-5-6-14(12-21)11-19-18(22)20-15-7-8-16(23-3)17(10-15)24-4/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3,(H2,19,20,22)
• InChIKey: VVOPPASAMUPBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-{[1-(propan-2-yl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-[(1-isopropylpiperidin-3-yl)methyl]urea
• Synonyms: N-(3,4-dimethoxyphenyl)-N'-[(1-isopropylpiperidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2797732
• LogD (pH = 7.4): 0.05417428
• Log P: 2.0880907
• Molar Refractivity: 96.7585 cm^3
• Polarizability: 36.91134 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -3.85
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6