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

• ChemBase ID: 710481
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C2CN(CC(=O)NC)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H30N4O3/c1-21-20(25)14-23-6-2-3-17(13-23)24-9-7-22(8-10-24)12-16-4-5-18-19(11-16)27-15-26-18/h4-5,11,17H,2-3,6-10,12-15H2,1H3,(H,21,25)
• InChIKey: JNMYEVIVFGQDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0171168
• LogD (pH = 7.4): -0.29324576
• Log P: 0.76392144
• Molar Refractivity: 104.4515 cm^3
• Polarizability: 41.06154 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.4
• LOG S: -2.27
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5