3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 613107
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C26H26N4O2/c1-32-24-9-8-18-12-20(7-6-19(18)13-24)25-23(15-28-29-25)17-30-11-3-5-22(16-30)26(31)21-4-2-10-27-14-21/h2,4,6-10,12-15,22H,3,5,11,16-17H2,1H3,(H,28,29)
• InChIKey: QHBOQLCFEIREFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• Synonyms: (1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2640022
• LogD (pH = 7.4): 3.0402558
• Log P: 3.8492925
• Molar Refractivity: 125.8538 cm^3
• Polarizability: 50.612797 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -3.99
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5