1-methyl-4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol

• ChemBase ID: 449530
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1(CCN(CC1)C)O)CC2)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-22-11-8-19(26,9-12-22)18(25)23-10-7-16-20-21-17(24(16)14-13-23)15-5-3-2-4-6-15/h2-6,26H,7-14H2,1H3
• InChIKey: CHBAGJAZCXYXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 1-methyl-4-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-4-ol
• Synonyms: 1-methyl-4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7272835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.797013
• LogD (pH = 7.4): -1.0235319
• Log P: -0.11257897
• Molar Refractivity: 111.2917 cm^3
• Polarizability: 38.68568 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.31
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 2