N-methyl-2-(2-oxopiperidin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide

• ChemBase编号: 349112
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)CN1C(=O)CCCC1
• Canonical SMILES: CCCCC(N(C(=O)CN1CCCCC1=O)C)c1cccnc1
• InChI: InChI=1S/C18H27N3O2/c1-3-4-9-16(15-8-7-11-19-13-15)20(2)18(23)14-21-12-6-5-10-17(21)22/h7-8,11,13,16H,3-6,9-10,12,14H2,1-2H3
• InChIKey: YGAABHPPBGSNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[1-(pyridin-3-yl)pentyl]acetamide
• 别名: N-methyl-2-(2-oxopiperidin-1-yl)-N-(1-pyridin-3-ylpentyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.431654
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4734571
• LogD (pH = 7.4): 1.5411105
• Log P: 1.5420637
• 摩尔折射率: 90.0563 cm^3
• 极化性: 35.05421 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.64
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7