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

• ChemBase ID: 636134
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H33N7O/c1-18-9-14-27(15-10-18)16-21-24-25-26-29(21)17-22(30)23-11-5-13-28-12-4-7-19-6-2-3-8-20(19)28/h2-3,6,8,18H,4-5,7,9-17H2,1H3,(H,23,30)
• InChIKey: BZAJHXQMLBBIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344711
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61282325
• LogD (pH = 7.4): 1.807082
• Log P: 1.8535585
• Molar Refractivity: 132.192 cm^3
• Polarizability: 44.952507 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.45
• LOG S: -4.03
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 8