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

• ChemBase编号: 657398
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H26N2O3/c1-14-13-19(11-7-17(14,21)8-12-22-2)16(20)4-3-15-5-9-18-10-6-15/h5-6,9-10,14,21H,3-4,7-8,11-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YOBSQASHGITNBE-RHSMWYFYSA-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(4-pyridinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.095870115
• LogD (pH = 7.4): 0.21069494
• Log P: 0.21243596
• 摩尔折射率: 85.3645 cm^3
• 极化性: 33.32339 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.5
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6