N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 842489
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)CN1C(=O)CCCC1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)CN1CCCCC1=O)C1CC1
• InChI: InChI=1S/C17H22N2O3/c20-15-5-3-4-13(10-15)11-19(14-7-8-14)17(22)12-18-9-2-1-6-16(18)21/h3-5,10,14,20H,1-2,6-9,11-12H2
• InChIKey: WODQWZFZKXEQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.414642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.093448
• LogD (pH = 7.4): 1.0893465
• Log P: 1.0935006
• 摩尔折射率: 83.2605 cm^3
• 极化性: 32.157314 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5