1-{2-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 707131
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N1(C(C2=CCCN(C2)CCOCC)CCCC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCCC1C1=CCCN(C1)CCOCC
• InChI: InChI=1S/C17H30N2O3/c1-3-22-12-11-18-9-6-7-15(13-18)16-8-4-5-10-19(16)17(20)14-21-2/h7,16H,3-6,8-14H2,1-2H3
• InChIKey: MHKWQJKGGPZMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{2-[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(2-ethoxyethyl)-5-[1-(methoxyacetyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 19.764343
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0636714
• LogD (pH = 7.4): -0.30613643
• Log P: 0.7785965
• 摩尔折射率: 89.2051 cm^3
• 极化性: 34.46281 Å^3
• 极化表面积: 42.01 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: 1.17
• LOG S: -2.46
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7