4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide

• ChemBase ID: 345581
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3cc4c(OCO4)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2)NC(c1ccccc1)C
• InChI: InChI=1S/C28H31N3O3/c1-20(22-5-3-2-4-6-22)30-28(32)23-8-10-25(11-9-23)31-15-13-24(14-16-31)29-18-21-7-12-26-27(17-21)34-19-33-26/h2-12,17,20,24,29H,13-16,18-19H2,1H3,(H,30,32)
• InChIKey: SKSUSXQMIRXDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• Synonyms: 4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1177592
• LogD (pH = 7.4): 2.2289188
• Log P: 4.288119
• Molar Refractivity: 134.029 cm^3
• Polarizability: 51.47917 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.44
• LOG S: -5.96
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7