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

• ChemBase ID: 320701
• Molecular Formular: C19H24N6O4
• Molecular Mass: 400.43166
• Monoisotopic Mass: 400.18590328
• SMILES: c1(C(=O)NCc2nnn[nH]2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nnn[nH]1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H24N6O4/c1-28-14-4-5-16(15(10-14)18(26)20-11-17-21-23-24-22-17)29-13-6-8-25(9-7-13)19(27)12-2-3-12/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: NEPAPWUOEAWWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1130595
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3822428
• LogD (pH = 7.4): -1.7837434
• Log P: -0.18085428
• Molar Refractivity: 106.2812 cm^3
• Polarizability: 39.300232 Å^3
• Polar Surface Area: 122.33 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: -0.47
• LOG S: -3.03
• Polar Surface Area: 122.33 Å^2
• Rotatable Bonds: 7