N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 651661
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-25(23(27)19-8-9-21-22(13-19)29-16-28-21)14-17-5-4-11-26(15-17)12-10-18-6-2-3-7-20(18)24/h2-3,6-9,13,17H,4-5,10-12,14-16H2,1H3
• InChIKey: DFFLTTUOJPTPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60210353
• LogD (pH = 7.4): 2.3257687
• Log P: 3.5792716
• Molar Refractivity: 110.451 cm^3
• Polarizability: 42.17719 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.37
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6