N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide

• ChemBase ID: 783055
• Molecular Formular: C21H34ClN3O
• Molecular Mass: 379.96716
• Monoisotopic Mass: 379.2390404
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)CC
• InChI: InChI=1S/C21H34ClN3O/c1-4-24(5-2)17-21(26)23(3)16-19-11-14-25(15-12-19)13-10-18-6-8-20(22)9-7-18/h6-9,19H,4-5,10-17H2,1-3H3
• InChIKey: WUHNRTUBTAHFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(diethylamino)-N-methylacetamide
• Synonyms: N~1~-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N~2~,N~2~-diethyl-N~1~-methylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6027048
• LogD (pH = 7.4): 0.7428666
• Log P: 3.126764
• Molar Refractivity: 111.627 cm^3
• Polarizability: 43.26746 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.15
• LOG S: -2.32
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6