4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase ID: 366043
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-2-3-7-19(17)9-8-18-6-4-14-27(16-18)24(29)23-15-22(25-26-23)20-10-12-21(28)13-11-20/h2-3,5,7,10-13,15,18,28H,4,6,8-9,14,16H2,1H3,(H,25,26)
• InChIKey: XHCTWYPJVGSJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• Synonyms: 4-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.976515
• LogD (pH = 7.4): 4.968814
• Log P: 4.9766355
• Molar Refractivity: 116.1916 cm^3
• Polarizability: 44.991253 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.4
• LOG S: -4.36
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5