1-(4-{4-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 607828
• 分子式: C20H28ClN3O4
• 平均质量: 409.90702
• 单一同位素质量: 409.17683407
• SMILES: c1(C(=O)N2CCN(CC2)CCO)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28ClN3O4/c1-15(26)23-6-4-17(5-7-23)28-19-3-2-16(21)14-18(19)20(27)24-10-8-22(9-11-24)12-13-25/h2-3,14,17,25H,4-13H2,1H3
• InChIKey: MQLOQSAMUZQJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-chloro-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 2-(4-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9545774
• LogD (pH = 7.4): 0.07132262
• Log P: 0.12832968
• 摩尔折射率: 108.2625 cm^3
• 极化性: 41.601604 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.04
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5