(3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 736843
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H34N2O3/c1-15-14-21(12-8-19(15,23)9-13-24-2)17-6-10-20(11-7-17)18(22)16-4-3-5-16/h15-17,23H,3-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: UWHOGBVVWNGNKY-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1-cyclobutanecarbonylpiperidin-4-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1'-(cyclobutylcarbonyl)-4-(2-methoxyethyl)-3-methyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.937593
• LogD (pH = 7.4): -1.5383103
• Log P: 0.4023709
• 摩尔折射率: 95.6498 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5