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

• ChemBase ID: 392803
• Molecular Formular: C25H33N3O3
• Molecular Mass: 423.54782
• Monoisotopic Mass: 423.25219193
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H33N3O3/c1-3-18(2)15-26-21-10-12-28(13-11-21)22-7-5-20(6-8-22)25(29)27-16-19-4-9-23-24(14-19)31-17-30-23/h4-9,14,18,21,26H,3,10-13,15-17H2,1-2H3,(H,27,29)
• InChIKey: BHJGQJKOPPBAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5980232
• LogD (pH = 7.4): 0.8580084
• Log P: 3.8359427
• Molar Refractivity: 123.3428 cm^3
• Polarizability: 47.40704 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.6807375

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.09
• LOG S: -5.24
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7