2-[4-(4-butylpiperazine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 702820
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCN(CC1)CCCC)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-3-11-23-14-16-25(17-15-23)22(27)19-7-9-20(10-8-19)28-18-21(26)24-12-5-4-6-13-24/h7-10H,2-6,11-18H2,1H3
• InChIKey: ZDASLLQLINCWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-butylpiperazine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(4-butylpiperazine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 1-butyl-4-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16780457
• LogD (pH = 7.4): 1.8417575
• Log P: 2.2533445
• 摩尔折射率: 111.1589 cm^3
• 极化性: 42.737312 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 3.25
• LOG S: -4.8
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7