3-phenyl-N-(1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 516738
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cnccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-24(10-8-20-5-2-1-3-6-20)28-23-12-16-27-30(23)22-13-17-29(18-14-22)25(32)11-9-21-7-4-15-26-19-21/h1-7,12,15-16,19,22H,8-11,13-14,17-18H2,(H,28,31)
• InChIKey: VYOYFFDZXFNOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(1-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 3-phenyl-N-(2-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 3-phenyl-N-(1-{1-[3-(3-pyridinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.229966
• LogD (pH = 7.4): 2.320629
• Log P: 2.3219523
• Molar Refractivity: 135.2889 cm^3
• Polarizability: 47.359516 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -6.42
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8