N-(1H-1,3-benzodiazol-5-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide

• ChemBase ID: 775618
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Nc2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c28-20(23-15-5-6-16-17(12-15)22-13-21-16)26-10-7-14(8-11-26)19-25-24-18-4-2-1-3-9-27(18)19/h5-6,12-14H,1-4,7-11H2,(H,21,22)(H,23,28)
• InChIKey: FLASJGXKMLGHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-5-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-5-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide
• Synonyms: N-1H-benzimidazol-5-yl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.154233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0328934
• LogD (pH = 7.4): 1.3796133
• Log P: 1.3877473
• Molar Refractivity: 109.1442 cm^3
• Polarizability: 41.144512 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.81
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 2