(1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 499754
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=O)(N1C(CO)CCCC1)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H26N2O5/c1-28-19-9-6-15(11-21(19)29-2)12-22-24-18-8-7-16(13-20(18)30-22)23(27)25-10-4-3-5-17(25)14-26/h6-9,11,13,17,26H,3-5,10,12,14H2,1-2H3
• InChIKey: DUAJZTLYPCBQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carbonyl}piperidin-2-yl)methanol
• Synonyms: (1-{[2-(3,4-dimethoxybenzyl)-1,3-benzoxazol-6-yl]carbonyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4799485
• LogD (pH = 7.4): 2.479951
• Log P: 2.4799511
• Molar Refractivity: 111.7884 cm^3
• Polarizability: 43.993904 Å^3
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -4.17
• Polar Surface Area: 85.03 Å^2
• Rotatable Bonds: 4