N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 525442
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24(2)21(28)16-25-14-11-18(12-15-25)26-19(10-13-22-26)23-20(27)9-8-17-6-4-3-5-7-17/h3-7,10,13,18H,8-9,11-12,14-16H2,1-2H3,(H,23,27)
• InChIKey: IFMMFWOHWAUQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide
• IUPAC Traditional name: N-(2-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-(1-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518042
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8921457
• LogD (pH = 7.4): 0.7665232
• Log P: 1.1522146
• Molar Refractivity: 121.5519 cm^3
• Polarizability: 41.95528 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.42
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7