2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 623880
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H24N2O3/c1-15-8-9-19-16(2)21(27-20(19)12-15)22(25)24-11-5-7-18(13-24)26-14-17-6-3-4-10-23-17/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3
• InChIKey: LFVZJVJPVYTENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 2-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• Synonyms: 2-[({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3759277
• LogD (pH = 7.4): 3.3839636
• Log P: 3.384067
• Molar Refractivity: 103.919 cm^3
• Polarizability: 40.778316 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.11
• LOG S: -2.36
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4