2-acetyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 695246
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: Cc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C25H32N2O2/c1-19-9-4-5-11-22(19)14-16-27-15-8-10-21(18-27)17-26(3)25(29)24-13-7-6-12-23(24)20(2)28/h4-7,9,11-13,21H,8,10,14-18H2,1-3H3
• InChIKey: QQDINRFWMVVPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 2-acetyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• Synonyms: 2-acetyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9205082
• LogD (pH = 7.4): 2.6485643
• Log P: 3.8844051
• Molar Refractivity: 119.9117 cm^3
• Polarizability: 45.565968 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7