1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 856674
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N5O2/c1-14-7-8-16(19(26)23(14)2)20(27)24-12-9-15(10-13-24)18-22-21-17-6-4-3-5-11-25(17)18/h7-8,15H,3-6,9-13H2,1-2H3
• InChIKey: DIDKVNNPADEJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1,6-dimethyl-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyridin-2-one
• Synonyms: 1,6-dimethyl-3-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44648606
• LogD (pH = 7.4): 0.44698325
• Log P: 0.4469896
• Molar Refractivity: 107.2936 cm^3
• Polarizability: 39.021214 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -2.22
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 2