6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 536513
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4O3/c1-19(2)10-15(24)9-17(26-19)18(25)22-7-5-13(6-8-22)11-23-12-16(20-21-23)14-3-4-14/h9,12-14H,3-8,10-11H2,1-2H3
• InChIKey: MVDJITLNKGZJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-({4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373306
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3874129
• LogD (pH = 7.4): 1.3874177
• Log P: 1.3874177
• Molar Refractivity: 109.2797 cm^3
• Polarizability: 36.999905 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.39
• LOG S: -3.0
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4