4-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-methoxybenzamide

• ChemBase编号: 492086
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H36N2O4/c1-17(29)28-13-10-21(11-14-28)32-23-8-6-19(15-24(23)31-4)25(30)27-12-9-18-5-7-20-16-22(18)26(20,2)3/h5-6,8,15,20-22H,7,9-14,16H2,1-4H3,(H,27,30)/t20-,22-/m0/s1
• InChIKey: OCMSBXRHRGIMFY-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-methoxybenzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-methoxybenzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.700674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3140483
• LogD (pH = 7.4): 2.3140488
• Log P: 2.3140488
• 摩尔折射率: 125.6725 cm^3
• 极化性: 48.286945 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: 2.89
• LOG S: -5.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6