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

• ChemBase ID: 486092
• Molecular Formular: C22H30N6O3
• Molecular Mass: 426.512
• Monoisotopic Mass: 426.23793885
• SMILES: N1(C(=O)CCn2ncnc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCn1cncn1
• InChI: InChI=1S/C22H30N6O3/c29-22(5-7-28-16-23-15-24-28)27-6-1-2-19(14-27)26-10-8-25(9-11-26)13-18-3-4-20-21(12-18)31-17-30-20/h3-4,12,15-16,19H,1-2,5-11,13-14,17H2
• InChIKey: JEVAVCMMPXDVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.6809098
• LogD (pH = 7.4): 0.078926004
• Log P: 0.749027
• Molar Refractivity: 128.195 cm^3
• Polarizability: 45.075294 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.72
• LOG S: 0.3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 6