2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 527703
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H25N3O2/c1-13-12-21(17-15(11-19)4-3-14(2)20-17)8-7-18(13,22)16-5-9-23-10-6-16/h3-4,13,16,22H,5-10,12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: RSFUGWWVEYSVAY-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.271527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5836498
• LogD (pH = 7.4): 1.5884186
• Log P: 1.5884799
• 摩尔折射率: 90.2801 cm^3
• 极化性: 34.282585 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2