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

• ChemBase ID: 779664
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H27N7O/c1-15-7-10-26(11-8-15)13-19-23-24-25-27(19)14-20(28)21-9-6-16-12-22-18-5-3-2-4-17(16)18/h2-5,12,15,22H,6-11,13-14H2,1H3,(H,21,28)
• InChIKey: KBIIAGQXSOPXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5618467
• LogD (pH = 7.4): 1.4699951
• Log P: 1.5112733
• Molar Refractivity: 121.3525 cm^3
• Polarizability: 42.446243 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.15
• LOG S: -3.72
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7