N-(2-methoxyethyl)-2-(1-methylpiperidin-2-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 478914
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1CCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-19-9-4-3-7-16(19)12-17(21)20(10-11-22-2)14-15-6-5-8-18-13-15/h5-6,8,13,16H,3-4,7,9-12,14H2,1-2H3
• InChIKey: QXKBABDHJBKFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(1-methylpiperidin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(1-methylpiperidin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-(2-methoxyethyl)-2-(1-methylpiperidin-2-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4778218
• LogD (pH = 7.4): -0.99267393
• Log P: 0.9155334
• 摩尔折射率: 87.6991 cm^3
• 极化性: 34.221806 Å^3
• 极化表面积: 45.67 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: 0.86
• LOG S: -0.86
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7