2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 356878
• Molecular Formular: C18H26N6O2S
• Molecular Mass: 390.50304
• Monoisotopic Mass: 390.1837951
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H26N6O2S/c1-13(2)22(3)11-16-19-20-21-24(16)12-17(25)23-8-4-6-14(10-23)18(26)15-7-5-9-27-15/h5,7,9,13-14H,4,6,8,10-12H2,1-3H3
• InChIKey: GDKUCNVGUOSZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2518425
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6679824
• LogD (pH = 7.4): 1.1440068
• Log P: 1.1551893
• Molar Refractivity: 117.2068 cm^3
• Polarizability: 39.71402 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.65
• LOG S: -1.02
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6