N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase ID: 391815
• Molecular Formular: C23H29ClN4O
• Molecular Mass: 412.95556
• Monoisotopic Mass: 412.20298925
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C23H29ClN4O/c1-18-7-5-11-21(24)22(18)25-23(29)28-12-6-10-20(17-28)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-5,7-9,11,20H,6,10,12-17H2,1H3,(H,25,29)
• InChIKey: UHKFNNLDBNSBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.149285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4841576
• LogD (pH = 7.4): 4.189238
• Log P: 4.6646776
• Molar Refractivity: 121.016 cm^3
• Polarizability: 45.520676 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -5.47
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3