7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 696313
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H28N6O2/c1-28-18-3-2-16-4-8-25(9-5-17(16)14-18)20(27)19-15-26(23-22-19)13-12-24-10-6-21-7-11-24/h2-3,14-15,21H,4-13H2,1H3
• InChIKey: CTGPESJAEIJOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0644538
• LogD (pH = 7.4): -0.7420433
• Log P: 1.0821406
• Molar Refractivity: 119.7331 cm^3
• Polarizability: 41.152943 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -3.35
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5