(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 691623
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)c2ccncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H24N2O3/c1-13-12-19(16(20)14-2-7-18-8-3-14)9-6-17(13,21)15-4-10-22-11-5-15/h2-3,7-8,13,15,21H,4-6,9-12H2,1H3/t13-,17+/m1/s1
• InChIKey: KFFNTJHIPAODAQ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyridine-4-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-1-isonicotinoyl-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19363765
• LogD (pH = 7.4): 0.19646823
• Log P: 0.19650452
• 摩尔折射率: 84.0967 cm^3
• 极化性: 32.389244 Å^3
• 极化表面积: 62.66 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: -0.33
• LOG S: -2.45
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2