2-methyl-5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]phenol

• ChemBase编号: 589854
• 分子式: C26H25NO3
• 平均质量: 399.4816
• 单一同位素质量: 399.18344367
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCN(C1)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C26H25NO3/c1-18-9-10-22(16-24(18)28)26(30)27-15-5-8-23(17-27)25(29)21-13-11-20(12-14-21)19-6-3-2-4-7-19/h2-4,6-7,9-14,16,23,28H,5,8,15,17H2,1H3
• InChIKey: VMRILIMFCUSDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]phenol
• 别名: biphenyl-4-yl[1-(3-hydroxy-4-methylbenzoyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 9.197759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1114902
• LogD (pH = 7.4): 5.104755
• Log P: 5.111577
• 摩尔折射率: 119.1331 cm^3
• 极化性: 46.476383 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.22
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4