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

• ChemBase ID: 656086
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C(=O)NCC1)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C18H31N7O2/c1-14-6-10-23(11-7-14)13-15-20-21-22-25(15)9-4-5-16(26)24-12-8-19-17(27)18(24,2)3/h14H,4-13H2,1-3H3,(H,19,27)
• InChIKey: PQIPVAUPEHLLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-2-one
• IUPAC Traditional name: 3,3-dimethyl-4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-2-one
• Synonyms: 3,3-dimethyl-4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5624514
• LogD (pH = 7.4): -0.2515834
• Log P: -0.12655114
• Molar Refractivity: 115.2912 cm^3
• Polarizability: 39.235104 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.78
• LOG S: -1.1
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6