3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-(2-methoxyphenyl)urea

• ChemBase ID: 509241
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(Nc1c(OC)cccc1)NCC1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H25N5O2/c1-25-17-7-3-2-6-16(17)22-18(24)20-9-14-5-4-8-23(11-14)12-15-10-19-13-21-15/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,19,21)(H2,20,22,24)
• InChIKey: UJJNBFWUEAZOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.950001
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7099133
• LogD (pH = 7.4): 0.7870197
• Log P: 1.159854
• Molar Refractivity: 98.1731 cm^3
• Polarizability: 37.1201 Å^3
• Polar Surface Area: 82.28 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: 0.89
• LOG S: -2.46
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6