1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 633858
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)CCCN2CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCCN1CCCC1
• InChI: InChI=1S/C17H32N2O3/c1-15-14-19(12-7-17(15,21)8-13-22-2)16(20)6-5-11-18-9-3-4-10-18/h15,21H,3-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: GEEURALPBPUVHE-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(1-pyrrolidinyl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4123104
• LogD (pH = 7.4): -2.131341
• Log P: -0.025830204
• 摩尔折射率: 88.6229 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 0.77
• LOG S: -2.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7