N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 781635
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)C3COCC3)ccn2)CC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H26N4O5/c1-13-17(28-11-10-27-13)19(25)22-7-3-15(4-8-22)23-16(2-6-20-23)21-18(24)14-5-9-26-12-14/h2,6,14-15H,3-5,7-12H2,1H3,(H,21,24)
• InChIKey: XDDWLWQBRBUKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.11223
• LogD (pH = 7.4): -1.112157
• Log P: -1.1121557
• Molar Refractivity: 114.741 cm^3
• Polarizability: 38.76569 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.06
• LOG S: -4.57
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4