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

• ChemBase ID: 390666
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2cnccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1cccnc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28N4O3/c31-26(29-16-19-3-8-24-25(14-19)33-18-32-24)21-4-6-23(7-5-21)30-12-9-22(10-13-30)28-17-20-2-1-11-27-15-20/h1-8,11,14-15,22,28H,9-10,12-13,16-18H2,(H,29,31)
• InChIKey: BGYPVOPKALYOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.48743722
• LogD (pH = 7.4): 0.75386107
• Log P: 2.6538715
• Molar Refractivity: 127.4533 cm^3
• Polarizability: 48.73305 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -5.03
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 7