N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide

• ChemBase ID: 490130
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2cc3c(OCO3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C28H38N4O3/c1-30-13-15-32(16-14-30)25-11-12-31(19-22-5-3-2-4-6-22)20-24(25)8-10-28(33)29-18-23-7-9-26-27(17-23)35-21-34-26/h2-7,9,17,24-25H,8,10-16,18-21H2,1H3,(H,29,33)/t24-,25+/m0/s1
• InChIKey: LONQNSNRCNYUFY-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.390894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.016348
• LogD (pH = 7.4): 0.17102596
• Log P: 2.6012275
• Molar Refractivity: 138.4841 cm^3
• Polarizability: 54.339462 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -2.16
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 8