1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 407458
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1ccn(c1)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-22-9-6-17(14-22)12-19(25)23-10-7-20(15-24,8-11-23)13-16-2-4-18(21)5-3-16/h2-6,9,14,24H,7-8,10-13,15H2,1H3
• InChIKey: NRJYCOLDVWVCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: {4-(4-chlorobenzyl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8940423
• LogD (pH = 7.4): 2.8940423
• Log P: 2.8940423
• Molar Refractivity: 101.0779 cm^3
• Polarizability: 38.84558 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.97
• LOG S: -4.46
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5