N-(furan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 741037
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CN1CCCCC1=O
• InChI: InChI=1S/C18H21N3O3/c22-17-8-2-4-10-20(17)14-18(23)21(13-16-7-5-11-24-16)12-15-6-1-3-9-19-15/h1,3,5-7,9,11H,2,4,8,10,12-14H2
• InChIKey: SKAVVKOORKBYSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(2-furylmethyl)-2-(2-oxopiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.347967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56235063
• LogD (pH = 7.4): 0.5797933
• Log P: 0.5800206
• 摩尔折射率: 88.3928 cm^3
• 极化性: 34.166206 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -0.89
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6