N-[(2S,4R,6S)-2-ethyl-6-[1-(2-methoxyethyl)piperidin-4-yl]oxan-4-yl]acetamide

• ChemBase编号: 588876
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C17H32N2O3/c1-4-16-11-15(18-13(2)20)12-17(22-16)14-5-7-19(8-6-14)9-10-21-3/h14-17H,4-12H2,1-3H3,(H,18,20)/t15-,16+,17+/m1/s1
• InChIKey: IAKGGJBOXOEGHX-IKGGRYGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.950516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.590206
• LogD (pH = 7.4): -0.98176354
• Log P: 0.5938697
• 摩尔折射率: 87.7637 cm^3
• 极化性: 34.70591 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6