1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase ID: 590698
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N1(C2CN(Cc3nc(ccc3)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H32N4O2/c1-19-4-2-5-21(25-19)16-27-9-3-6-22(17-27)28-12-10-26(11-13-28)15-20-7-8-23-24(14-20)30-18-29-23/h2,4-5,7-8,14,22H,3,6,9-13,15-18H2,1H3
• InChIKey: PVEMXEDYAGBFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.2704438
• LogD (pH = 7.4): 1.3114866
• Log P: 2.5888474
• Molar Refractivity: 118.173 cm^3
• Polarizability: 46.632812 Å^3
• Polar Surface Area: 41.07 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: 3.4
• LOG S: -0.66
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 5