N-(6-phenoxypyridin-3-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide

• ChemBase ID: 326743
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: n1(ncc(c1)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)C(C)C
• Canonical SMILES: O=C(C1CCCCN1Cc1cnn(c1)C(C)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c1-18(2)29-17-19(14-26-29)16-28-13-7-6-10-22(28)24(30)27-20-11-12-23(25-15-20)31-21-8-4-3-5-9-21/h3-5,8-9,11-12,14-15,17-18,22H,6-7,10,13,16H2,1-2H3,(H,27,30)
• InChIKey: YTDUNEMLLWNCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-phenoxypyridin-3-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9865038
• LogD (pH = 7.4): 3.9229298
• Log P: 3.9675655
• Molar Refractivity: 133.3181 cm^3
• Polarizability: 46.48903 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.51
• LOG S: -5.01
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6