N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 498091
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H27FN2O3/c1-25(23(27)19-4-7-21-22(14-19)29-16-28-21)15-18-9-12-26(13-10-18)11-8-17-2-5-20(24)6-3-17/h2-7,14,18H,8-13,15-16H2,1H3
• InChIKey: RBTCMCBFRYJFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36523083
• LogD (pH = 7.4): 1.9833353
• Log P: 3.537715
• Molar Refractivity: 110.5498 cm^3
• Polarizability: 42.175465 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: -3.48
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6