2-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 364148
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2c(OCCO)cccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C22H26ClNO3/c1-16-13-19(23)8-9-20(16)22(26)18-6-4-10-24(15-18)14-17-5-2-3-7-21(17)27-12-11-25/h2-3,5,7-9,13,18,25H,4,6,10-12,14-15H2,1H3
• InChIKey: KBVLOMNWEZQBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: (4-chloro-2-methylphenyl){1-[2-(2-hydroxyethoxy)benzyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.087172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.922482
• LogD (pH = 7.4): 3.645438
• Log P: 4.1675925
• 摩尔折射率: 109.2472 cm^3
• 极化性: 42.26893 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7