4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 768648
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-13-12-21(16-3-7-20-17(23-2)15(16)11-19)8-6-18(13,22)14-4-9-24-10-5-14/h3,7,13-14,22H,4-6,8-10,12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: MBZJEDUSJFTLTE-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.271673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2973896
• LogD (pH = 7.4): 1.2994125
• Log P: 1.2994384
• 摩尔折射率: 92.1518 cm^3
• 极化性: 35.053486 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.8
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 3