3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 546958
• 分子式: C17H33N3O3
• 平均质量: 327.46222
• 单一同位素质量: 327.25219193
• SMILES: N1(C(=O)CCN2CCN(CC2)CCOCCO)CC(CCC1)C
• Canonical SMILES: OCCOCCN1CCN(CC1)CCC(=O)N1CCCC(C1)C
• InChI: InChI=1S/C17H33N3O3/c1-16-3-2-5-20(15-16)17(22)4-6-18-7-9-19(10-8-18)11-13-23-14-12-21/h16,21H,2-15H2,1H3
• InChIKey: FALDZTHAMUCKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 2-(2-{4-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazin-1-yl}ethoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.869241
• LogD (pH = 7.4): -1.0981878
• Log P: -0.12904395
• 摩尔折射率: 92.3872 cm^3
• 极化性: 36.162567 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.81
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8