[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 407820
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C21H28N4O2/c26-16-18-15-24(14-17(18)13-23-10-4-1-5-11-23)21(27)19-7-2-3-8-20(19)25-12-6-9-22-25/h2-3,6-9,12,17-18,26H,1,4-5,10-11,13-16H2/t17-,18-/m1/s1
• InChIKey: WEYXFFWCPRTRLT-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[2-(pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.061936
• LogD (pH = 7.4): -0.6301186
• Log P: 1.2616688
• Molar Refractivity: 107.3043 cm^3
• Polarizability: 41.18742 Å^3
• Polar Surface Area: 61.6 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: 0.97
• LOG S: -2.72
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5