N-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethyl)acetamide

• ChemBase ID: 412497
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C2CN(CCNC(=O)C)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CC(=O)NCCN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H32N4O3/c1-17(26)22-6-8-23-7-2-3-19(15-23)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)28-16-27-20/h4-5,13,19H,2-3,6-12,14-16H2,1H3,(H,22,26)
• InChIKey: ORHHQZNRCUUTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}ethyl)acetamide
• Synonyms: N-(2-{3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.103012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3616705
• LogD (pH = 7.4): -0.66462195
• Log P: 0.8910675
• Molar Refractivity: 109.0416 cm^3
• Polarizability: 42.90182 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.35
• LOG S: -3.04
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6