(2E)-2-methyl-1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}but-2-en-1-one

• ChemBase ID: 609309
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(c(C2CN(C(=O)/C(=C/C)/C)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: C/C=C(/C(=O)N1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2)\C
• InChI: InChI=1S/C23H25N3O/c1-3-16(2)23(27)26-13-7-10-18(15-26)22-21(14-24-25-22)20-12-6-9-17-8-4-5-11-19(17)20/h3-6,8-9,11-12,14,18H,7,10,13,15H2,1-2H3,(H,24,25)/b16-3+
• InChIKey: CRSXUPZQCQXXJO-HQYXKAPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methyl-1-{3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidin-1-yl}but-2-en-1-one
• IUPAC Traditional name: (2E)-2-methyl-1-{3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidin-1-yl}but-2-en-1-one
• Synonyms: 1-[(2E)-2-methyl-2-butenoyl]-3-[4-(1-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.051156
• LogD (pH = 7.4): 4.051221
• Log P: 4.051222
• Molar Refractivity: 110.8527 cm^3
• Polarizability: 44.36752 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.35
• LOG S: -6.2
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3