1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 770463
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: n1(ncc(c1)CN1CC(CN2CCCCC2)(CC1)O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C20H27ClN4O/c21-18-6-2-3-7-19(18)25-14-17(12-22-25)13-24-11-8-20(26,16-24)15-23-9-4-1-5-10-23/h2-3,6-7,12,14,26H,1,4-5,8-11,13,15-16H2
• InChIKey: JTFQKMTVOPWHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• Synonyms: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8526998
• LogD (pH = 7.4): 0.25310892
• Log P: 2.655385
• Molar Refractivity: 106.6768 cm^3
• Polarizability: 41.750896 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.28
• LOG S: -3.73
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5