2-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methoxybenzamide

• ChemBase编号: 676388
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H32N2O4/c1-16(27)26-11-8-20(9-12-26)30-23-6-5-21(29-2)15-22(23)24(28)25-10-7-19-14-17-3-4-18(19)13-17/h3-6,15,17-20H,7-14H2,1-2H3,(H,25,28)/t17-,18+,19-/m1/s1
• InChIKey: POTLFTHTDKOOMH-CEXWTWQISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.728473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7706401
• LogD (pH = 7.4): 1.7706401
• Log P: 1.7706403
• 摩尔折射率: 116.9154 cm^3
• 极化性: 44.608665 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.13
• LOG S: -4.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6