N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 407498
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC[C@H]2[C@H]3C=C[C@H](C3)C2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H34N2O4/c1-30-15-11-24(28)27-13-9-23(10-14-27)31-22-6-4-19(5-7-22)25(29)26-12-8-21-17-18-2-3-20(21)16-18/h2-7,18,20-21,23H,8-17H2,1H3,(H,26,29)/t18-,20+,21-/m1/s1
• InChIKey: OIXHWJKWYUVJAK-HLAWJBBLSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 摩尔折射率: 121.605 cm^3
• 极化性: 46.461823 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.064204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9912024
• LogD (pH = 7.4): 1.9912027
• Log P: 1.9912027

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.37