1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 369550
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: N1(C(=O)Cc2cn(cc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O3/c1-25-8-6-20(15-25)14-24(29)28-7-2-3-21(17-28)27-11-9-26(10-12-27)16-19-4-5-22-23(13-19)31-18-30-22/h4-6,8,13,15,21H,2-3,7,9-12,14,16-18H2,1H3
• InChIKey: BEFYGEAHAGXGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-(1-methylpyrrol-3-yl)ethanone
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2028404
• LogD (pH = 7.4): 1.5577333
• Log P: 2.233999
• Molar Refractivity: 120.2966 cm^3
• Polarizability: 46.751526 Å^3
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.94
• LOG S: -2.04
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 5