2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 561691
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc(ccc1C#N)C(C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(2)16-6-5-15(11-19)17(20-16)21-9-7-18(22,8-10-23-4)14(3)12-21/h5-6,13-14,22H,7-10,12H2,1-4H3/t14-,18-/m1/s1
• InChIKey: XIONVPFLMFIYFT-RDTXWAMCSA-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]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-6-isopropylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.404093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4210043
• LogD (pH = 7.4): 2.4231715
• Log P: 2.4231994
• 摩尔折射率: 92.0969 cm^3
• 极化性: 35.00686 Å^3
• 极化表面积: 69.38 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: 2.34
• LOG S: -3.78
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5