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

• ChemBase ID: 627326
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1(nccc1CCC(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C21H29N5O2/c1-25-19(8-12-24-25)5-7-21(28)26-13-9-17(10-14-26)4-6-20(27)23-16-18-3-2-11-22-15-18/h2-3,8,11-12,15,17H,4-7,9-10,13-14,16H2,1H3,(H,23,27)
• InChIKey: HQNJVWQTLPKJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4450823
• LogD (pH = 7.4): 0.5167257
• Log P: 0.51774096
• Molar Refractivity: 119.2497 cm^3
• Polarizability: 41.38289 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: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.91
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8