N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)piperidine-4-carboxamide

• ChemBase ID: 421046
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C1CCNCC1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)C1CCNCC1)C
• InChI: InChI=1S/C17H30N6O/c1-12(2)11-14(20-17(24)13-3-6-18-7-4-13)16-22-21-15-5-8-19-9-10-23(15)16/h12-14,18-19H,3-11H2,1-2H3,(H,20,24)
• InChIKey: VTPVNQLQMYWJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)piperidine-4-carboxamide
• Synonyms: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183049
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.4958377
• LogD (pH = 7.4): -4.4262214
• Log P: -0.24076295
• Molar Refractivity: 95.2744 cm^3
• Polarizability: 36.536385 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.03
• LOG S: -2.92
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5