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

• ChemBase ID: 445169
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)20-18(23)19-10-15-5-4-8-21(12-15)11-14-6-7-17(24-3)16(22)9-14/h6-7,9,13,15,22H,4-5,8,10-12H2,1-3H3,(H2,19,20,23)
• InChIKey: JBHZXHWMMDKDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-3-yl]methyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870384
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.78312165
• LogD (pH = 7.4): 0.9725203
• Log P: 1.5438417
• Molar Refractivity: 95.3304 cm^3
• Polarizability: 36.849777 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -2.58
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6