4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase ID: 820929
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: n1nc([nH]n1)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C20H28N6O3/c1-28-18-12-14(20(27)21-13-19-22-24-25-23-19)6-7-17(18)29-16-8-10-26(11-9-16)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,21,27)(H,22,23,24,25)
• InChIKey: DGLUDXGZLLRSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• Synonyms: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-tetrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1129766
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.86256486
• LogD (pH = 7.4): -0.83987373
• Log P: -0.8438525
• Molar Refractivity: 111.024 cm^3
• Polarizability: 41.38425 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.46
• LOG S: -3.37
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 7