1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 350499
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-15-18(9-6-10-19(15)24)20(25)22-13-11-21(12-14-22,16(2)23)17-7-4-3-5-8-17/h3-10,24H,11-14H2,1-2H3
• InChIKey: KJGIQWWUSZQYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-(3-hydroxy-2-methylbenzoyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5735765
• LogD (pH = 7.4): 3.5679622
• Log P: 3.5736487
• 摩尔折射率: 98.4809 cm^3
• 极化性: 37.355328 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.277438
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.47
• LOG S: -3.19
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3