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

• ChemBase编号: 683241
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)CC(=O)NCc1ncccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H27N3O3/c1-14-12-20(9-6-17(14,22)7-10-23-2)13-16(21)19-11-15-5-3-4-8-18-15/h3-5,8,14,22H,6-7,9-13H2,1-2H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: WOJPDKGIXQNUBQ-RHSMWYFYSA-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.612706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4161608
• LogD (pH = 7.4): -0.8534685
• Log P: -0.5927051
• 摩尔折射率: 88.6643 cm^3
• 极化性: 34.851017 Å^3
• 极化表面积: 74.69 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: 2
• Log P: -0.61
• LOG S: -1.03
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7