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

• ChemBase编号: 532498
• 分子式: C22H30N2O4S
• 平均质量: 418.5496
• 单一同位素质量: 418.19262845
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC[C@H]3[C@H]4C=C[C@H](C4)C3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H30N2O4S/c1-29(26,27)24-11-8-20(9-12-24)28-21-4-2-3-19(15-21)22(25)23-10-7-18-14-16-5-6-17(18)13-16/h2-6,15-18,20H,7-14H2,1H3,(H,23,25)/t16-,17+,18-/m1/s1
• InChIKey: IZMQMUZKAWKERJ-FGTMMUONSA-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}-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.60167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4233502
• LogD (pH = 7.4): 1.4233503
• Log P: 1.4233503
• 摩尔折射率: 114.0532 cm^3
• 极化性: 44.360134 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.59
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6