1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 373643
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C17H26N2O2/c1-4-15-12-18(8-9-19(15)13(2)3)17(21)11-14-6-5-7-16(20)10-14/h5-7,10,13,15,20H,4,8-9,11-12H2,1-3H3
• InChIKey: URQCGKBYHAUJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-ethyl-4-isopropylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
• 别名: 3-[2-(3-ethyl-4-isopropyl-1-piperazinyl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.462667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13215204
• LogD (pH = 7.4): 1.6382192
• Log P: 2.3098795
• 摩尔折射率: 85.1224 cm^3
• 极化性: 33.193867 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4