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

• ChemBase编号: 825744
• 分子式: C21H38N2O2
• 平均质量: 350.53862
• 单一同位素质量: 350.29332847
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)C1CCCCC1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H38N2O2/c1-15(2)23-11-9-18(10-12-23)21-14-19(22-16(3)24)13-20(25-21)17-7-5-4-6-8-17/h15,17-21H,4-14H2,1-3H3,(H,22,24)/t19-,20-,21+/m1/s1
• InChIKey: BQDWZJLGBAODRC-NJYVYQBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.181831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75420266
• LogD (pH = 7.4): 0.4696928
• Log P: 2.6491811
• 摩尔折射率: 102.36 cm^3
• 极化性: 40.64843 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4