1-(2H-1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

• ChemBase ID: 770789
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc2c(c1)OCO2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H22N4O2/c1-20(11-17-18-6-7-19-17)13-4-8-21(9-5-13)14-2-3-15-16(10-14)23-12-22-15/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: AOHRORQWFUGYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55683535
• LogD (pH = 7.4): 0.986562
• Log P: 1.4104989
• Molar Refractivity: 88.599 cm^3
• Polarizability: 34.028606 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -1.82
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4