3-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase ID: 762036
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24N2O3/c1-15-5-6-19-16(2)21(27-20(19)12-15)22(25)24-10-7-18(8-11-24)26-14-17-4-3-9-23-13-17/h3-6,9,12-13,18H,7-8,10-11,14H2,1-2H3
• InChIKey: YZXMHPCSNSSBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC Traditional name: 3-({[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• Synonyms: 3-[({1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7850432
• LogD (pH = 7.4): 2.844367
• Log P: 2.8451924
• Molar Refractivity: 104.662 cm^3
• Polarizability: 40.777187 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: 2.18
• LOG S: -2.42
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4