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

• ChemBase ID: 337979
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: N1(C(=O)Cn2nccc2)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1cccn1
• InChI: InChI=1S/C22H29N5O3/c28-22(16-27-8-2-6-23-27)26-7-1-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-17-29-20/h2,4-6,8,13,19H,1,3,7,9-12,14-17H2
• InChIKey: RJERVSZLJWQKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1777622
• LogD (pH = 7.4): 0.5735898
• Log P: 1.1985339
• Molar Refractivity: 124.3215 cm^3
• Polarizability: 44.103134 Å^3
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.18
• LOG S: -0.2
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 5