N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 707185
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1n(c(c(c1C)CCNC(=O)c1cc(C2CNCCC2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H30N4O/c1-4-25-16(3)20(15(2)24-25)10-12-23-21(26)18-8-5-7-17(13-18)19-9-6-11-22-14-19/h5,7-8,13,19,22H,4,6,9-12,14H2,1-3H3,(H,23,26)
• InChIKey: XWTMWBVFGZTQOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.009875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8591755
• LogD (pH = 7.4): -0.114729986
• Log P: 2.3593147
• Molar Refractivity: 118.1379 cm^3
• Polarizability: 40.29708 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.01
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6