3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine

• ChemBase ID: 506324
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C(=O)(C1CN(Cc2n[nH]cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-5-13(10-17(16)24-2)18(22)14-4-3-9-21(11-14)12-15-7-8-19-20-15/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: BWALEYSZEFGDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-(1H-pyrazol-3-ylmethyl)piperidine
• Synonyms: (3,4-dimethoxyphenyl)[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7220361
• LogD (pH = 7.4): 1.8852806
• Log P: 1.9682131
• Molar Refractivity: 92.7373 cm^3
• Polarizability: 35.50884 Å^3
• Polar Surface Area: 67.45 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: 2.13
• LOG S: -2.07
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4