N-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase ID: 864272
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-14-6-7-17-15(2)20(26-18(17)13-14)21(25)24-11-8-16(9-12-24)23-19-5-3-4-10-22-19/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZWXTYKDBRYAULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC Traditional name: N-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]pyridin-2-amine
• Synonyms: N-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0478861
• LogD (pH = 7.4): 2.9741778
• Log P: 3.0366511
• Molar Refractivity: 103.6022 cm^3
• Polarizability: 39.39198 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.93
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3