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

• ChemBase编号: 851946
• 分子式: C26H25NO3
• 平均质量: 399.4816
• 单一同位素质量: 399.18344367
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(c1C)O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H25NO3/c1-18-23(10-5-11-24(18)28)26(30)27-16-6-9-22(17-27)25(29)21-14-12-20(13-15-21)19-7-3-2-4-8-19/h2-5,7-8,10-15,22,28H,6,9,16-17H2,1H3
• InChIKey: MTRRJPBTZUQETB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1115046
• LogD (pH = 7.4): 5.105889
• Log P: 5.111577
• 摩尔折射率: 119.1331 cm^3
• 极化性: 46.477352 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