N-({1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 429171
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(CNC(=O)c2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N5O2/c1-15-19(16(2)25(3)24-15)8-9-20(27)26-11-5-6-17(14-26)12-23-21(28)18-7-4-10-22-13-18/h4,7,10,13,17H,5-6,8-9,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: ITKZTWDPKBDMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6158218
• LogD (pH = 7.4): 0.62335104
• Log P: 0.6234477
• Molar Refractivity: 120.2852 cm^3
• Polarizability: 41.016552 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -3.13
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6