3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase ID: 401265
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H22N6O/c1-10-8-11(2)15-14(9-10)12(3)16(19-15)18(25)24-6-4-13(5-7-24)17-20-22-23-21-17/h8-9,13,19H,4-7H2,1-3H3,(H,20,21,22,23)
• InChIKey: MLYJZHRXXJSXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5,7-trimethyl-2-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]-1H-indole
• Synonyms: 3,5,7-trimethyl-2-{[4-(1H-tetrazol-5-yl)piperidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.06
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.63

JChem

• Molar Refractivity: 99.5149 cm^3
• Polarizability: 36.79712 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.371386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4424994
• LogD (pH = 7.4): 0.8829924
• Log P: 2.4788222