2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 744619
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H30N2O3/c1-15-6-4-5-7-17(15)12-20-18(22)14-21-10-8-19(23,9-11-24-3)16(2)13-21/h4-7,16,23H,8-14H2,1-3H3,(H,20,22)/t16-,19-/m1/s1
• InChIKey: UDQKUVLSEHACIJ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.37122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94579273
• LogD (pH = 7.4): 0.69625413
• Log P: 1.0569168
• 摩尔折射率: 96.3846 cm^3
• 极化性: 37.505547 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7