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

• ChemBase编号: 623665
• 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)c1ncccc1O
• Canonical SMILES: Oc1cccnc1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H22N2O3/c1-19(24)9-11-21(18(23)17-16(22)8-5-10-20-17)13-15(19)12-14-6-3-2-4-7-14/h2-8,10,15,22,24H,9,11-13H2,1H3/t15-,19+/m0/s1
• InChIKey: BHAWSLUGZYEPEO-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.522985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4381273
• LogD (pH = 7.4): 2.2055118
• Log P: 2.4421833
• 摩尔折射率: 91.8567 cm^3
• 极化性: 35.25307 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: 2.38
• LOG S: -3.61
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3