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

• ChemBase ID: 328028
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H31N7O2/c1-17-7-9-25(10-8-17)15-20-22-23-24-28(20)16-21(29)27-13-11-26(12-14-27)18-3-5-19(30-2)6-4-18/h3-6,17H,7-16H2,1-2H3
• InChIKey: XDYKHQZCMRXIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.24098408
• LogD (pH = 7.4): 1.162175
• Log P: 1.2036215
• Molar Refractivity: 128.8069 cm^3
• Polarizability: 43.88112 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.58
• LOG S: -1.9
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5