N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide

• ChemBase ID: 436196
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: C(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C25H34N4O3/c1-19-17-21(31-2)10-11-22(19)26-25(30)29-12-6-7-20(18-29)27-13-15-28(16-14-27)23-8-4-5-9-24(23)32-3/h4-5,8-11,17,20H,6-7,12-16,18H2,1-3H3,(H,26,30)
• InChIKey: WKYYZXWSHNGVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8328606
• LogD (pH = 7.4): 3.4350953
• Log P: 3.7452905
• Molar Refractivity: 129.1376 cm^3
• Polarizability: 48.679688 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -4.95
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 3