(3R,4R)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 729167
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H31N5O2/c1-23-9-11-25(12-10-23)18-7-8-24(16-20(18)27)14-17-13-22-26(15-17)19-5-3-4-6-21(19)28-2/h3-6,13,15,18,20,27H,7-12,14,16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: IIVPSWNVRYERIL-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.5658386
• LogD (pH = 7.4): -0.350335
• Log P: 1.0264208
• Molar Refractivity: 112.0239 cm^3
• Polarizability: 43.927013 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.92
• LOG S: -0.93
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 4