3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 772398
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C25H29N3O4/c1-30-20-8-6-17(7-9-20)24-19(14-26-27-24)16-28-12-4-5-18(15-28)25(29)22-11-10-21(31-2)13-23(22)32-3/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,26,27)
• InChIKey: QUSADPXRZUPWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: (2,4-dimethoxyphenyl)(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Polarizability: 48.97041 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.518634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3751193
• LogD (pH = 7.4): 3.1280506
• Log P: 3.7621455
• Molar Refractivity: 124.4869 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 4.31
• LOG S: -3.3