3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea

• ChemBase ID: 574881
• Molecular Formular: C24H32FN3O3
• Molecular Mass: 429.5275832
• Monoisotopic Mass: 429.24277012
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C)OC
• InChI: InChI=1S/C24H32FN3O3/c1-27(24(29)26-22-15-21(30-2)10-11-23(22)31-3)16-19-5-4-13-28(17-19)14-12-18-6-8-20(25)9-7-18/h6-11,15,19H,4-5,12-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: BGJBKPDLYXUISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylurea
• Synonyms: N'-(2,5-dimethoxyphenyl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.667679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49607962
• LogD (pH = 7.4): 2.0920343
• Log P: 3.69422
• Molar Refractivity: 122.0718 cm^3
• Polarizability: 46.086086 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -5.03
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6