3-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 752797
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)c2cnccc2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccnc1)C
• InChI: InChI=1S/C24H27N3O4/c1-16-20(26-24(31-16)19-9-4-10-21(29-2)23(19)30-3)15-27-12-6-8-18(14-27)22(28)17-7-5-11-25-13-17/h4-5,7,9-11,13,18H,6,8,12,14-15H2,1-3H3
• InChIKey: QRHQZKVDIOUJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• Synonyms: (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.947659
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0614375
• LogD (pH = 7.4): 2.455214
• Log P: 2.6125796
• Molar Refractivity: 127.8537 cm^3
• Polarizability: 45.825954 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.2
• LOG S: -2.64
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5