3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one

• ChemBase ID: 566826
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: N1([C@H]2C[C@H](C1)CC2)CCC(=O)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCN1C[C@H]2C[C@H]1CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H31ClN2O2/c23-20-4-2-1-3-18(20)14-22(16-26)8-11-24(12-9-22)21(27)7-10-25-15-17-5-6-19(25)13-17/h1-4,17,19,26H,5-16H2/t17-,19-/m1/s1
• InChIKey: FGHNTNUWHVMNDP-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}propan-1-one
• Synonyms: [1-{3-[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]propanoyl}-4-(2-chlorobenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7349188
• LogD (pH = 7.4): 0.4163151
• Log P: 2.6862266
• Molar Refractivity: 109.3811 cm^3
• Polarizability: 42.747566 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.56
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6