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

• ChemBase ID: 368099
• Molecular Formular: C25H33N3O4
• Molecular Mass: 439.54722
• Monoisotopic Mass: 439.24710655
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NC(COC)CC)CC1
• Canonical SMILES: COCC(NC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C25H33N3O4/c1-3-20(16-30-2)27-21-10-12-28(13-11-21)22-7-5-19(6-8-22)25(29)26-15-18-4-9-23-24(14-18)32-17-31-23/h4-9,14,20-21,27H,3,10-13,15-17H2,1-2H3,(H,26,29)
• InChIKey: KKJPETAGNWOHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.76
• Polar Surface Area: 72.06 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.680734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17890072
• LogD (pH = 7.4): 0.5434705
• Log P: 3.0391927
• Molar Refractivity: 124.9839 cm^3
• Polarizability: 48.101368 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9