3-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide

• ChemBase ID: 689421
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23-13-11-21(12-14-23)24(15-10-18-6-3-2-4-7-18)22(26)20-9-5-8-19(16-20)17-25/h2-9,16,21,25H,10-15,17H2,1H3
• InChIKey: WJKYOYRNQZCLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)benzamide
• Synonyms: 3-(hydroxymethyl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28315628
• LogD (pH = 7.4): 1.476898
• Log P: 2.543829
• Molar Refractivity: 106.5644 cm^3
• Polarizability: 40.751087 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: 2.04
• LOG S: -3.51
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6