1-(2-hydroxyethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 366487
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1c(N2CC(CNC(=O)C3CCN(CC3)CCO)CC2)cnn(c1=O)C
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-17(25)10-16(12-20-21)23-7-2-14(13-23)11-19-18(26)15-3-5-22(6-4-15)8-9-24/h10,12,14-15,24H,2-9,11,13H2,1H3,(H,19,26)
• InChIKey: HRRIPTILEVCRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5632067
• LogD (pH = 7.4): -2.8686812
• Log P: -1.5135366
• Molar Refractivity: 101.5142 cm^3
• Polarizability: 37.92272 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.25
• LOG S: -2.09
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 6