2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 334617
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C22H33N7O/c1-18-7-9-20(10-8-18)27-13-14-28(19(2)15-27)22(30)17-29-21(23-24-25-29)16-26-11-5-3-4-6-12-26/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: YNEACFGGJDDTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(1-{2-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.221502
• LogD (pH = 7.4): 2.3716214
• Log P: 2.4488387
• Molar Refractivity: 131.8561 cm^3
• Polarizability: 44.95252 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.61
• LOG S: -2.69
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5