1-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase ID: 727389
• Molecular Formular: C21H33N7
• Molecular Mass: 383.53362
• Monoisotopic Mass: 383.27974409
• SMILES: n1nn(c(n1)C)CCCN1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C21H33N7/c1-18-7-3-4-9-21(18)27-15-13-26(14-16-27)20-8-5-10-25(17-20)11-6-12-28-19(2)22-23-24-28/h3-4,7,9,20H,5-6,8,10-17H2,1-2H3
• InChIKey: YMOQIVWORUWJKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• Synonyms: 1-(2-methylphenyl)-4-{1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2721522
• LogD (pH = 7.4): 0.29190767
• Log P: 2.290251
• Molar Refractivity: 127.6799 cm^3
• Polarizability: 43.26777 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -2.5
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6