N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine

• ChemBase ID: 670439
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O5/c1-13-18(26-10-7-23-13)19(22)21-6-2-3-15(12-21)20-14-4-5-16-17(11-14)25-9-8-24-16/h4-5,11,15,20H,2-3,6-10,12H2,1H3
• InChIKey: GDMBNVNGSGTMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31419095
• LogD (pH = 7.4): 0.4420504
• Log P: 0.44395193
• Molar Refractivity: 98.656 cm^3
• Polarizability: 36.97351 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -4.04
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3