N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 420593
• Molecular Formular: C19H29ClN4O2
• Molecular Mass: 380.91216
• Monoisotopic Mass: 380.19790387
• SMILES: C(=O)(N1CC(CN2CCN(CC2)C)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)CN1CCN(CC1)C)Cl
• InChI: InChI=1S/C19H29ClN4O2/c1-22-8-10-23(11-9-22)13-15-4-3-7-24(14-15)19(25)21-17-12-16(20)5-6-18(17)26-2/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: XFLXRWOLBOWKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87567365
• LogD (pH = 7.4): 0.83265406
• Log P: 2.1472194
• Molar Refractivity: 106.8795 cm^3
• Polarizability: 40.74279 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.53
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4