N-[(2S,4R,6S)-2-ethyl-6-{2-[2-(piperidin-1-yl)ethoxy]phenyl}oxan-4-yl]acetamide

• ChemBase编号: 354687
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CC)c1c(OCCN2CCCCC2)cccc1
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-3-19-15-18(23-17(2)25)16-22(27-19)20-9-5-6-10-21(20)26-14-13-24-11-7-4-8-12-24/h5-6,9-10,18-19,22H,3-4,7-8,11-16H2,1-2H3,(H,23,25)/t18-,19+,22+/m1/s1
• InChIKey: HVPSESXGWDRBMT-DXIQSLLYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-{2-[2-(piperidin-1-yl)ethoxy]phenyl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-{2-[2-(piperidin-1-yl)ethoxy]phenyl}oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-ethyl-6-[2-(2-piperidin-1-ylethoxy)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.523166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44292912
• LogD (pH = 7.4): 1.2594938
• Log P: 2.5892508
• 摩尔折射率: 107.688 cm^3
• 极化性: 42.433056 Å^3
• 极化表面积: 50.8 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: 2.41
• LOG S: -3.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7