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

• ChemBase编号: 467963
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1ccncc1
• InChI: InChI=1S/C19H28N2O3/c1-15-14-21(18(22)3-2-16-4-9-20-10-5-16)11-8-19(15,23)17-6-12-24-13-7-17/h4-5,9-10,15,17,23H,2-3,6-8,11-14H2,1H3/t15-,19+/m1/s1
• InChIKey: GUAPNLIJSRBTGZ-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-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(4-pyridinyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.5046727
• LogD (pH = 7.4): 0.61949754
• Log P: 0.6212386
• 摩尔折射率: 92.7491 cm^3
• 极化性: 36.27676 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
• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1