(3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 541621
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1cnc(cc1)OCC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(nc1)OCC
• InChI: InChI=1S/C17H28N2O3/c1-4-22-16-6-5-15(11-18-16)13-19-9-7-17(20,8-10-21-3)14(2)12-19/h5-6,11,14,20H,4,7-10,12-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: IILPAUDKYSYSQW-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2956761
• LogD (pH = 7.4): 0.47367868
• Log P: 1.2247005
• 摩尔折射率: 87.9083 cm^3
• 极化性: 34.313835 Å^3
• 极化表面积: 54.82 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.33
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7