2-[4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 447997
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)C(=O)c1ccc(cc1)OCC(=O)N1CCCCC1
• InChI: InChI=1S/C21H30N2O4/c1-2-21(26)11-6-14-23(16-21)20(25)17-7-9-18(10-8-17)27-15-19(24)22-12-4-3-5-13-22/h7-10,26H,2-6,11-16H2,1H3
• InChIKey: ZZAJMMLXXPOSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(3-ethyl-3-hydroxypiperidine-1-carbonyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: 3-ethyl-1-[4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.397193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6608874
• LogD (pH = 7.4): 1.6608875
• Log P: 1.6608875
• 摩尔折射率: 103.9009 cm^3
• 极化性: 40.004257 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.73
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5