4-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 555673
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C25H27NO4/c1-25(2,29)13-12-18-7-4-9-20(15-18)24(28)26-14-6-10-21(17-26)23(27)19-8-5-11-22(16-19)30-3/h4-5,7-9,11,15-16,21,29H,6,10,14,17H2,1-3H3
• InChIKey: QQESSRUWZSWFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{3-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• Synonyms: {1-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.50047
• LogD (pH = 7.4): 3.50047
• Log P: 3.5004702
• Molar Refractivity: 114.9428 cm^3
• Polarizability: 44.362232 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -6.13
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5