(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 608653
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ncccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccccn1
• InChI: InChI=1S/C15H24N2O2/c1-13-11-17(12-14-5-3-4-8-16-14)9-6-15(13,18)7-10-19-2/h3-5,8,13,18H,6-7,9-12H2,1-2H3/t13-,15-/m1/s1
• InChIKey: GGOMEQNYYUXEFS-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: 0.58
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.09

JChem

• 摩尔折射率: 75.8608 cm^3
• 极化性: 29.95027 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.405616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5862521
• LogD (pH = 7.4): 0.09206284
• Log P: 0.5125781