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

• ChemBase ID: 354390
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NC2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O3/c33-29(30-18-20-5-10-27-28(15-20)35-19-34-27)21-6-8-26(9-7-21)32-13-11-24(12-14-32)31-25-16-22-3-1-2-4-23(22)17-25/h1-10,15,24-25,31H,11-14,16-19H2,(H,30,33)
• InChIKey: AZKXQWBZNSRAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.680734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.034433
• LogD (pH = 7.4): 1.6383326
• Log P: 4.2598605
• Molar Refractivity: 137.345 cm^3
• Polarizability: 52.43608 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.09
• LOG S: -6.33
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6