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

• ChemBase ID: 628689
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: n1(nnnc1)CC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C19H26N6O3/c1-28-17-6-2-4-16(10-17)11-20-18(26)8-7-15-5-3-9-24(12-15)19(27)13-25-14-21-22-23-25/h2,4,6,10,14-15H,3,5,7-9,11-13H2,1H3,(H,20,26)
• InChIKey: ZLKJJNTZTKAFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274401
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23887417
• LogD (pH = 7.4): 0.23887435
• Log P: 0.23887436
• Molar Refractivity: 116.5105 cm^3
• Polarizability: 39.502686 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.86
• LOG S: -2.64
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7