N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 555155
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N[C@@H]1[C@@H](OCc2ccccc2)CCCC1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-2-24-14-12-18(13-15-24)16-22(25)23-20-10-6-7-11-21(20)26-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-21H,2,6-7,10-17H2,1H3,(H,23,25)/t20-,21-/m0/s1
• InChIKey: GKNLCIRNJXTYJJ-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(1S,2S)-2-(benzyloxy)cyclohexyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.914452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.092981696
• LogD (pH = 7.4): 1.6632372
• Log P: 3.3173895
• 摩尔折射率: 106.1521 cm^3
• 极化性: 41.767258 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7