2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 650501
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)CC(C)C)c1ncccc1O
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C16H24N2O3/c1-11(2)9-12-10-18(8-6-16(12,3)21)15(20)14-13(19)5-4-7-17-14/h4-5,7,11-12,19,21H,6,8-10H2,1-3H3/t12-,16+/m0/s1
• InChIKey: AMPKSWQHMOGRIA-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.522994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.035911
• LogD (pH = 7.4): 1.8032994
• Log P: 2.039967
• 摩尔折射率: 80.9113 cm^3
• 极化性: 31.196495 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.21
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3