(2S)-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine

• ChemBase ID: 530233
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)[C@H]1NCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)[C@@H]1CCCCN1
• InChI: InChI=1S/C20H27N5O/c26-20(17-8-4-5-12-21-17)24-13-11-19-23-22-18(25(19)15-14-24)10-9-16-6-2-1-3-7-16/h1-3,6-7,17,21H,4-5,8-15H2/t17-/m0/s1
• InChIKey: CEODIIHXOBHESY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine
• IUPAC Traditional name: (2S)-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]piperidine
• Synonyms: 3-(2-phenylethyl)-7-[(2S)-piperidin-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6128658
• LogD (pH = 7.4): -0.1011448
• Log P: 1.3976917
• Molar Refractivity: 102.7822 cm^3
• Polarizability: 39.076538 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.99
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4