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

• ChemBase编号: 667196
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: N1(C(=O)C2CCCCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1CCCCCC1
• InChI: InChI=1S/C17H31NO3/c1-14-13-18(11-9-17(14,20)10-12-21-2)16(19)15-7-5-3-4-6-8-15/h14-15,20H,3-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: MPURZGRUOMCPGT-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-cycloheptanecarbonyl-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-cycloheptanecarbonyl-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(cycloheptylcarbonyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7092667
• LogD (pH = 7.4): 1.7092707
• Log P: 1.7092708
• 摩尔折射率: 84.0017 cm^3
• 极化性: 33.105682 Å^3
• 极化表面积: 49.77 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: 2.33
• LOG S: -3.36
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4