ethyl 2-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}amino)acetate

• ChemBase ID: 653311
• Molecular Formular: C22H32N4O5
• Molecular Mass: 432.51328
• Monoisotopic Mass: 432.23727014
• SMILES: N1(C(=O)NCC(=O)OCC)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H32N4O5/c1-2-29-21(27)13-23-22(28)26-7-3-4-18(15-26)25-10-8-24(9-11-25)14-17-5-6-19-20(12-17)31-16-30-19/h5-6,12,18H,2-4,7-11,13-16H2,1H3,(H,23,28)
• InChIKey: QLNVBFXORNFEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}amino)acetate
• IUPAC Traditional name: ethyl 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonylamino}acetate
• Synonyms: ethyl N-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.985806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4410404
• LogD (pH = 7.4): 0.31538028
• Log P: 0.9669149
• Molar Refractivity: 115.0949 cm^3
• Polarizability: 45.158203 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -2.35
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 5