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

• ChemBase ID: 453731
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1nnn[nH]1)C)C1CC1
• InChI: InChI=1S/C19H24N6O3/c1-12(17-21-23-24-22-17)20-18(26)14-3-2-4-16(11-14)28-15-7-9-25(10-8-15)19(27)13-5-6-13/h2-4,11-13,15H,5-10H2,1H3,(H,20,26)(H,21,22,23,24)
• InChIKey: MGBPEJVADFJMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460587
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.69411206
• LogD (pH = 7.4): -1.058562
• Log P: 0.5455812
• Molar Refractivity: 104.3119 cm^3
• Polarizability: 38.57932 Å^3
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -3.32
• Polar Surface Area: 113.1 Å^2
• Rotatable Bonds: 6