1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 563815
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCn1ccccc1=O
• InChI: InChI=1S/C19H28N2O4/c1-15-14-21(11-8-19(15,24)16-6-12-25-13-7-16)18(23)5-10-20-9-3-2-4-17(20)22/h2-4,9,15-16,24H,5-8,10-14H2,1H3/t15-,19+/m1/s1
• InChIKey: MNTMVNMMOHTASB-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

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): -0.26111796
• LogD (pH = 7.4): -0.26111782
• Log P: -0.26111776
• 摩尔折射率: 96.6654 cm^3
• 极化性: 36.809807 Å^3
• 极化表面积: 70.08 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: 0.05
• LOG S: -3.09
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4