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

• ChemBase ID: 683027
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N1(C2CN(Cc3cc(C(=O)C)ccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H33N3O3/c1-20(30)23-5-2-4-21(14-23)17-28-9-3-6-24(18-28)29-12-10-27(11-13-29)16-22-7-8-25-26(15-22)32-19-31-25/h2,4-5,7-8,14-15,24H,3,6,9-13,16-19H2,1H3
• InChIKey: BHDGCMHCBHNJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060518
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8335957
• LogD (pH = 7.4): 2.1238241
• Log P: 3.1513252
• Molar Refractivity: 126.6634 cm^3
• Polarizability: 49.499283 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.84
• LOG S: -0.69
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6