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

• ChemBase ID: 767955
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1(C(=O)CCNC(=O)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H32N4O4/c1-17(27)23-7-6-22(28)26-8-2-3-19(15-26)25-11-9-24(10-12-25)14-18-4-5-20-21(13-18)30-16-29-20/h4-5,13,19H,2-3,6-12,14-16H2,1H3,(H,23,27)
• InChIKey: HJVKEZGLCXOIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.003056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2018652
• LogD (pH = 7.4): -0.44226947
• Log P: 0.22782852
• Molar Refractivity: 113.4221 cm^3
• Polarizability: 44.44287 Å^3
• Polar Surface Area: 74.35 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: 1.32
• LOG S: -0.14
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6