3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]pyridin-2-ol

• ChemBase编号: 371673
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)c1c(nccc1)O
• Canonical SMILES: Oc1ncccc1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H22N2O3/c1-19(24)9-11-21(18(23)16-8-5-10-20-17(16)22)13-15(19)12-14-6-3-2-4-7-14/h2-8,10,15,24H,9,11-13H2,1H3,(H,20,22)/t15-,19+/m0/s1
• InChIKey: MFBXPJIRVFBXAR-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidine-1-carbonyl]pyridin-2-ol
• 别名: 3-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.017649
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6507587
• LogD (pH = 7.4): 2.6497586
• Log P: 2.6507905
• 摩尔折射率: 92.5422 cm^3
• 极化性: 35.250942 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: 0.81
• LOG S: -2.27
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3