(2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one

• ChemBase ID: 531545
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)/C=C/c2ncccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)/C=C/c1ccccn1
• InChI: InChI=1S/C21H23N3O3/c25-21(9-7-16-4-1-2-10-22-16)24-11-3-5-18(15-24)23-17-6-8-19-20(14-17)27-13-12-26-19/h1-2,4,6-10,14,18,23H,3,5,11-13,15H2/b9-7+
• InChIKey: GDLRXJRSAVONOV-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(pyridin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(pyridin-2-yl)prop-2-en-1-one
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.830552
• LogD (pH = 7.4): 2.042429
• Log P: 2.0456805
• Molar Refractivity: 104.5229 cm^3
• Polarizability: 39.518097 Å^3
• Polar Surface Area: 63.69 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: 2.58
• LOG S: -5.11
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4