N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 703200
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CC=CCC2)cccn1
• Canonical SMILES: O=C(C1CCC=CC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H30N4O/c1-19-8-5-6-12-22(19)27-14-16-28(17-15-27)23-21(11-7-13-25-23)18-26-24(29)20-9-3-2-4-10-20/h2-3,5-8,11-13,20H,4,9-10,14-18H2,1H3,(H,26,29)
• InChIKey: FCJFBOIUHFBJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7231665
• LogD (pH = 7.4): 4.3828673
• Log P: 4.4059315
• Molar Refractivity: 120.469 cm^3
• Polarizability: 44.681576 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.55
• LOG S: -5.55
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5