5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 545597
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCCc1cnccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c19-12-15-5-9-22(10-6-15)17-11-18(24)23(21-14-17)8-2-4-16-3-1-7-20-13-16/h1,3,7,11,13-15H,2,4-6,8-10,12,19H2
• InChIKey: XMRLADIQVJKVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]pyridazin-3-one
• Synonyms: 5-[4-(aminomethyl)-1-piperidinyl]-2-[3-(3-pyridinyl)propyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6025515
• LogD (pH = 7.4): -2.0987997
• Log P: 0.51413554
• Molar Refractivity: 96.5633 cm^3
• Polarizability: 36.266895 Å^3
• Polar Surface Area: 74.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -0.95
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6