1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 453463
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1ccccn1
• InChI: InChI=1S/C19H28N2O3/c1-15-14-21(18(22)6-5-17-4-2-3-10-20-17)11-9-19(15,23)16-7-12-24-13-8-16/h2-4,10,15-16,23H,5-9,11-14H2,1H3/t15-,19+/m1/s1
• InChIKey: JBAUVQWELFDYAK-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(2-pyridinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44899493
• LogD (pH = 7.4): 0.4945393
• Log P: 0.49515453
• 摩尔折射率: 92.3253 cm^3
• 极化性: 36.277386 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.08
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4