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

• ChemBase编号: 642895
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C19H29NO3/c1-15-6-4-5-7-17(15)8-9-18(21)20-12-10-19(22,11-13-23-3)16(2)14-20/h4-7,16,22H,8-14H2,1-3H3/t16-,19-/m1/s1
• InChIKey: KRNVAYRKPCQFMU-VQIMIIECSA-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-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(2-methylphenyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9435296
• LogD (pH = 7.4): 1.9435297
• Log P: 1.9435297
• 摩尔折射率: 92.5626 cm^3
• 极化性: 35.980415 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.57
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6