N-cyclopropyl-2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 792733
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(C1CN(CC(=O)NC2CC2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CC(=O)NC1CC1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-9-6-15-11-17(5-4-16(15)12-20)22(26)18-3-2-10-24(13-18)14-21(25)23-19-7-8-19/h4-6,9,11-12,18-19H,2-3,7-8,10,13-14H2,1H3,(H,23,25)
• InChIKey: IWHJDXWYNWLPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.351114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94091284
• LogD (pH = 7.4): 2.2434108
• Log P: 2.3655133
• 摩尔折射率: 104.9612 cm^3
• 极化性: 41.944824 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.3
• LOG S: -4.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6