N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzamide

• ChemBase ID: 754377
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C2CCN(c3ccc(C(=O)NCc4cc5c(OCO5)cc4)cc3)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O4/c29-22-2-1-11-28(16-22)21-9-12-27(13-10-21)20-6-4-19(5-7-20)25(30)26-15-18-3-8-23-24(14-18)32-17-31-23/h3-8,14,21-22,29H,1-2,9-13,15-17H2,(H,26,30)
• InChIKey: GCAMTECWBGQFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-4-(3-hydroxy-1,4'-bipiperidin-1'-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821363
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.057153
• LogD (pH = 7.4): 0.29069224
• Log P: 2.3055813
• Molar Refractivity: 123.7958 cm^3
• Polarizability: 47.303497 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -4.62
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5