4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 740992
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2(CCNCC2)C)CC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-18(5-7-19-8-6-18)17(25)20-12-14-3-9-23(10-4-14)15-11-16(24)22(2)21-13-15/h11,13-14,19H,3-10,12H2,1-2H3,(H,20,25)
• InChIKey: SIBORLRYFJMBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 4-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}piperidine-4-carboxamide
• Synonyms: 4-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.664407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4723759
• LogD (pH = 7.4): -2.867782
• Log P: -0.24745625
• Molar Refractivity: 99.128 cm^3
• Polarizability: 37.276775 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.7
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4