2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 713794
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CC1CN(C)CCN1C)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-23-14-15-24(2)20(17-23)16-21(27)25-12-10-22(18-26,11-13-25)9-8-19-6-4-3-5-7-19/h3-7,20,26H,8-18H2,1-2H3
• InChIKey: BPEXCXBQQXILSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]ethanone
• Synonyms: [1-[(1,4-dimethyl-2-piperazinyl)acetyl]-4-(2-phenylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2687082
• LogD (pH = 7.4): 0.47842252
• Log P: 1.6320642
• Molar Refractivity: 110.3454 cm^3
• Polarizability: 43.145863 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.47
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6