N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine

• ChemBase ID: 850293
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N2CC(Nc3cc4c(OCCO4)cc3)CCC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O2/c1-2-14-11-19(21-13-20-14)23-7-3-4-16(12-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10-11,13,16,22H,2-4,7-9,12H2,1H3
• InChIKey: AVKHEHAGJGSFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-4-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2170827
• LogD (pH = 7.4): 2.8243914
• Log P: 2.837339
• Molar Refractivity: 99.1342 cm^3
• Polarizability: 36.802467 Å^3
• Polar Surface Area: 59.51 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: 2.12
• LOG S: -3.49
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4