4-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]-N,N-dimethylbenzamide

• ChemBase编号: 617114
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)N(C)C)cc2)CC1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C25H37N3O/c1-25(2)20-8-5-18(23(25)17-20)11-14-26-21-12-15-28(16-13-21)22-9-6-19(7-10-22)24(29)27(3)4/h5-7,9-10,20-21,23,26H,8,11-17H2,1-4H3/t20-,23-/m0/s1
• InChIKey: INPIKLRPBYSNCD-REWPJTCUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 4-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]-N,N-dimethylbenzamide
• 别名: 4-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.116430834
• LogD (pH = 7.4): 0.4936486
• Log P: 3.3511689
• 摩尔折射率: 122.5055 cm^3
• 极化性: 46.564774 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6