1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase ID: 780335
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C22H33N7O/c1-17-7-9-26(10-8-17)15-21-23-24-25-29(21)16-22(30)28-13-11-27(12-14-28)20-6-4-5-18(2)19(20)3/h4-6,17H,7-16H2,1-3H3
• InChIKey: CQOUIQAQIYYOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• Synonyms: 1-(2,3-dimethylphenyl)-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4303657
• LogD (pH = 7.4): 2.346752
• Log P: 2.3881354
• Molar Refractivity: 132.4261 cm^3
• Polarizability: 44.87679 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: 2.5
• LOG S: -3.51
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5