2-(3-chloro-4-hydroxyphenyl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 455334
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O2/c20-17-11-14(8-9-18(17)23)12-19(24)22-10-4-7-16(13-22)21-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16,21,23H,4,7,10,12-13H2
• InChIKey: LLDCGDDENKCLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 4-[2-(3-anilino-1-piperidinyl)-2-oxoethyl]-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.9334536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2397518
• LogD (pH = 7.4): 3.1806505
• Log P: 3.2919464
• 摩尔折射率: 97.2609 cm^3
• 极化性: 36.920177 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.65
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4