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

• ChemBase ID: 535541
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H29N3O4/c1-25-17-10-14(11-18(26-2)20(17)27-3)19-15(12-21-22-19)13-23-8-5-4-6-16(23)7-9-24/h10-12,16,24H,4-9,13H2,1-3H3,(H,21,22)
• InChIKey: DKMYSQDNZXLHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429563
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1095364
• LogD (pH = 7.4): 0.5118906
• Log P: 2.0588794
• Molar Refractivity: 105.4118 cm^3
• Polarizability: 41.783714 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.93
• LOG S: -1.65
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 5