ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase ID: 425374
• Molecular Formular: C22H31N3O5
• Molecular Mass: 417.49864
• Monoisotopic Mass: 417.22637111
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H31N3O5/c1-5-30-20(26)12-17-8-6-7-9-25(17)14-16-13-23-24-21(16)15-10-18(27-2)22(29-4)19(11-15)28-3/h10-11,13,17H,5-9,12,14H2,1-4H3,(H,23,24)
• InChIKey: FPORDZIAUBVJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)acetate
• Synonyms: ethyl (1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443694
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.010187013
• LogD (pH = 7.4): 1.731457
• Log P: 2.9067197
• Molar Refractivity: 114.5558 cm^3
• Polarizability: 45.615204 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.13
• LOG S: -2.77
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 5