3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 608169
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H31N5O2/c1-17-15-20(26(3)24-17)22(29)27-13-6-7-18(16-27)9-10-21(28)25(2)14-11-19-8-4-5-12-23-19/h4-5,8,12,15,18H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: OGLOUJOKPYYASD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95630497
• LogD (pH = 7.4): 0.99981296
• Log P: 1.000399
• Molar Refractivity: 124.0317 cm^3
• Polarizability: 42.939095 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -4.69
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7