N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide

• ChemBase ID: 331183
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: c1(C(=O)NCC2CN(C3CCCCC3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c1-25-19-12-6-11-18(20(19)26-2)21(24)22-14-16-8-7-13-23(15-16)17-9-4-3-5-10-17/h6,11-12,16-17H,3-5,7-10,13-15H2,1-2H3,(H,22,24)
• InChIKey: MNAVCEKGMZSNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40600902
• LogD (pH = 7.4): 0.4420998
• Log P: 3.060454
• Molar Refractivity: 104.144 cm^3
• Polarizability: 40.365562 Å^3
• Polar Surface Area: 50.8 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: 3.12
• LOG S: -4.08
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4