N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 786502
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: c1(n(nnn1)CCCC(=O)NCCC1=CCCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C20H34N6O/c1-17-10-14-25(15-11-17)16-19-22-23-24-26(19)13-5-8-20(27)21-12-9-18-6-3-2-4-7-18/h6,17H,2-5,7-16H2,1H3,(H,21,27)
• InChIKey: GNSIGXVWPBZOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5644694
• LogD (pH = 7.4): 1.8753376
• Log P: 2.0003695
• Molar Refractivity: 121.6258 cm^3
• Polarizability: 41.418846 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.11
• LOG S: -3.98
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9