N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,2-trimethylpropanamide

• ChemBase ID: 441871
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)C(C)(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C(C)(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-21(2,3)20(24)22(4)15-17-9-8-13-23(16-17)14-12-18-10-6-7-11-19(18)25-5/h6-7,10-11,17H,8-9,12-16H2,1-5H3
• InChIKey: VYLHXKHTHYMAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,2-trimethylpropanamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,2-trimethylpropanamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,2,2-trimethylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43004882
• LogD (pH = 7.4): 2.0493712
• Log P: 3.6010268
• Molar Refractivity: 103.9628 cm^3
• Polarizability: 40.566643 Å^3
• Polar Surface Area: 32.78 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: 3.94
• LOG S: -2.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6