N-(3-methylphenyl)-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase ID: 345987
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1(nnnc1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24N6O2/c1-14-3-2-4-16(11-14)20-17(25)6-5-15-7-9-23(10-8-15)18(26)12-24-13-19-21-22-24/h2-4,11,13,15H,5-10,12H2,1H3,(H,20,25)
• InChIKey: FCBKGRLDEMEQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(3-methylphenyl)-3-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-methylphenyl)-3-[1-(1H-tetrazol-1-ylacetyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1251085
• LogD (pH = 7.4): 1.1251086
• Log P: 1.1251086
• Molar Refractivity: 112.1113 cm^3
• Polarizability: 36.87951 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -3.68
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6