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

• ChemBase ID: 540897
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H28N6O3/c1-29-18-6-2-4-17(12-18)13-21-19(27)8-7-16-5-3-10-25(14-16)20(28)9-11-26-15-22-23-24-26/h2,4,6,12,15-16H,3,5,7-11,13-14H2,1H3,(H,21,27)
• InChIKey: DRJKZMSPURRYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4758868
• LogD (pH = 7.4): 0.4758871
• Log P: 0.4758871
• Molar Refractivity: 121.2099 cm^3
• Polarizability: 41.33604 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.93
• LOG S: -2.98
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8