ethyl 2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-2-yl)acetate

• ChemBase编号: 645994
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-24-18(23)12-16-6-4-5-11-21(16)17(22)14-20(2)13-15-7-9-19-10-8-15/h7-10,16H,3-6,11-14H2,1-2H3
• InChIKey: ZGFZTUJSVKRQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4278922
• LogD (pH = 7.4): 0.83432794
• Log P: 0.9431942
• 摩尔折射率: 92.2579 cm^3
• 极化性: 36.14375 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.7
• LOG S: -1.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8