7-chloro-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 667698
• Molecular Formular: C19H19ClN4O
• Molecular Mass: 354.83336
• Monoisotopic Mass: 354.12473893
• SMILES: n12c(nc(cc1=O)CN1C(c3ncccc3)CCCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H19ClN4O/c20-14-7-8-18-22-15(11-19(25)24(18)12-14)13-23-10-4-2-6-17(23)16-5-1-3-9-21-16/h1,3,5,7-9,11-12,17H,2,4,6,10,13H2
• InChIKey: AGYHLNUHCLZDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 7-chloro-2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-chloro-2-{[2-(2-pyridinyl)-1-piperidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4505601
• LogD (pH = 7.4): 2.5002692
• Log P: 2.561167
• Molar Refractivity: 100.5557 cm^3
• Polarizability: 37.592888 Å^3
• Polar Surface Area: 48.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -2.28
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3