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

• ChemBase ID: 542708
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C)CC
• InChI: InChI=1S/C22H37N3O2/c1-5-24(6-2)18-22(26)23(3)17-19-11-14-25(15-12-19)16-13-20-9-7-8-10-21(20)27-4/h7-10,19H,5-6,11-18H2,1-4H3
• InChIKey: KQYYCFCEZZDNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2583153
• LogD (pH = 7.4): 0.17136285
• Log P: 2.3650482
• Molar Refractivity: 113.2854 cm^3
• Polarizability: 43.93555 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.35
• LOG S: -1.48
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6