(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 656113
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ncccc1C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ncccc1C
• InChI: InChI=1S/C16H26N2O2/c1-13-5-4-8-17-15(13)12-18-9-6-16(19,7-10-20-3)14(2)11-18/h4-5,8,14,19H,6-7,9-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: NJYYHNHLARRSNM-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3055841
• LogD (pH = 7.4): 0.43576464
• Log P: 1.0259995
• 摩尔折射率: 80.902 cm^3
• 极化性: 31.715809 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: 0.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5