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

• ChemBase ID: 494803
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H34N2O3/c1-19-16-22(11-12-23(19)29-3)25(28)26(2)17-20-8-7-14-27(18-20)15-13-21-9-5-6-10-24(21)30-4/h5-6,9-12,16,20H,7-8,13-15,17-18H2,1-4H3
• InChIKey: LBZZCVRIHQEBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.85
• LOG S: -4.24

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84288836
• LogD (pH = 7.4): 2.4641724
• Log P: 4.011415
• Molar Refractivity: 122.4353 cm^3
• Polarizability: 46.853695 Å^3
• Polar Surface Area: 42.01 Å^2