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

• ChemBase ID: 334782
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H27NO4/c1-25(2,29)14-13-18-9-11-19(12-10-18)24(28)26-15-5-7-21(17-26)23(27)20-6-4-8-22(16-20)30-3/h4,6,8-12,16,21,29H,5,7,15,17H2,1-3H3
• InChIKey: WENGPTDSZYIVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7083645
• 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: 44.3621 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: -6.17
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5