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

• ChemBase ID: 410914
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1(nnnc1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C18H24N6O3/c1-27-16-4-2-3-15(11-16)20-17(25)6-5-14-7-9-23(10-8-14)18(26)12-24-13-19-21-22-24/h2-4,11,13-14H,5-10,12H2,1H3,(H,20,25)
• InChIKey: PSJQITHNJOSHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45401585
• LogD (pH = 7.4): 0.4540158
• Log P: 0.45401597
• Molar Refractivity: 113.5333 cm^3
• Polarizability: 37.66268 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.23
• LOG S: -3.0
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6