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

• ChemBase ID: 430686
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)/C(=C/C)/C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: C/C=C(/C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)\C
• InChI: InChI=1S/C22H31N3O3/c1-3-17(2)22(26)25-8-4-5-19(15-25)24-11-9-23(10-12-24)14-18-6-7-20-21(13-18)28-16-27-20/h3,6-7,13,19H,4-5,8-12,14-16H2,1-2H3/b17-3+
• InChIKey: XHXMRCGBAARZCZ-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-methylbut-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}-2-methylbut-2-en-1-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(2E)-2-methyl-2-butenoyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2157325
• LogD (pH = 7.4): 1.9737864
• Log P: 2.6345775
• Molar Refractivity: 110.5975 cm^3
• Polarizability: 42.97367 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -1.37
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4