3-(2-chlorophenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase ID: 325527
• Molecular Formular: C25H33ClN2O2
• Molecular Mass: 428.99472
• Monoisotopic Mass: 428.22305599
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CCc1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCc1ccccc1Cl)C
• InChI: InChI=1S/C25H33ClN2O2/c1-27(25(29)12-11-21-7-3-5-9-23(21)26)19-20-13-16-28(17-14-20)18-15-22-8-4-6-10-24(22)30-2/h3-10,20H,11-19H2,1-2H3
• InChIKey: YBVJDXOQJKTXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• Synonyms: 3-(2-chlorophenyl)-N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5310991
• LogD (pH = 7.4): 3.1921594
• Log P: 4.642887
• Molar Refractivity: 124.4869 cm^3
• Polarizability: 48.334015 Å^3
• Polar Surface Area: 32.78 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: 4.7
• LOG S: -4.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8