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

• ChemBase ID: 838410
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CN)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N4O3/c20-11-19(24)23-5-1-2-16(13-23)22-8-6-21(7-9-22)12-15-3-4-17-18(10-15)26-14-25-17/h3-4,10,16H,1-2,5-9,11-14,20H2
• InChIKey: ZKBMJRRRSMCBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.534821
• LogD (pH = 7.4): -1.1667662
• Log P: 0.17196919
• Molar Refractivity: 99.2789 cm^3
• Polarizability: 39.221813 Å^3
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.08
• LOG S: -3.07
• Polar Surface Area: 71.27 Å^2
• Rotatable Bonds: 4