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

• ChemBase编号: 490999
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H34N2O3/c1-18-16-24(14-10-22(18,26)11-15-27-2)21(25)17-23-12-8-20(9-13-23)19-6-4-3-5-7-19/h3-7,18,20,26H,8-17H2,1-2H3/t18-,22-/m1/s1
• InChIKey: MAFWVJUQEXJQES-XMSQKQJNSA-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]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(4-phenylpiperidin-1-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.011077
• LogD (pH = 7.4): 0.7302954
• Log P: 1.3138876
• 摩尔折射率: 108.4131 cm^3
• 极化性: 42.30451 Å^3
• 极化表面积: 53.01 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: 2.03
• LOG S: -3.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6