N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 685670
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1=C(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)CCC(=O)N1C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1=NN(C(=O)CC1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-24(22(28)20-10-11-21(27)25(2)23-20)15-18-5-4-13-26(16-18)14-12-17-6-8-19(29-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: XUWKECKWBMTTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4904814
• LogD (pH = 7.4): 0.017292405
• Log P: 1.7858068
• Molar Refractivity: 113.6757 cm^3
• Polarizability: 43.610157 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.53
• LOG S: -3.27
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 6