5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 699913
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-13-12-21(17(22)14-2-3-16(10-19)20-11-14)7-6-18(13,23)15-4-8-24-9-5-15/h2-3,11,13,15,23H,4-9,12H2,1H3/t13-,18+/m1/s1
• InChIKey: SXDKAWLBZJLUQV-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43845055
• LogD (pH = 7.4): 0.43845096
• Log P: 0.43845105
• 摩尔折射率: 89.4463 cm^3
• 极化性: 34.24293 Å^3
• 极化表面积: 86.45 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.97
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 2