1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 340995
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(C(=O)Nc2ccc(Oc3cnccc3)cc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C25H29N5O2/c1-3-13-30-18-21(19(2)28-30)17-29-14-10-20(11-15-29)25(31)27-22-6-8-23(9-7-22)32-24-5-4-12-26-16-24/h3-9,12,16,18,20H,1,10-11,13-15,17H2,2H3,(H,27,31)
• InChIKey: QIHPVTLODPWASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23660754
• LogD (pH = 7.4): 2.0554833
• Log P: 2.9951499
• Molar Refractivity: 138.0014 cm^3
• Polarizability: 48.086033 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.71
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8