4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 484974
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-20(23(29)27(24(18)2)19-10-6-5-7-11-19)16-25-15-12-21(22(28)17-25)26-13-8-3-4-9-14-26/h5-7,10-11,21-22,28H,3-4,8-9,12-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: RDPKXCFNRCQHLW-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8773546
• LogD (pH = 7.4): -1.2221569
• Log P: 1.673944
• Molar Refractivity: 117.5666 cm^3
• Polarizability: 45.210476 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -2.46
• Polar Surface Area: 53.64 Å^2
• Rotatable Bonds: 4