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

• ChemBase ID: 538527
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(N(C2CCOC2)C)CC1
• Canonical SMILES: CN(C1CCOC1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N3O4/c1-27(22-10-13-30-16-22)20-8-11-28(12-9-20)21-5-3-19(4-6-21)25(29)26-15-18-2-7-23-24(14-18)32-17-31-23/h2-7,14,20,22H,8-13,15-17H2,1H3,(H,26,29)
• InChIKey: XWTMCYHHHNOFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.93461853
• LogD (pH = 7.4): 0.4052161
• Log P: 2.431345
• Molar Refractivity: 123.9024 cm^3
• Polarizability: 47.37546 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -3.96
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6