1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 779329
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H28N2O4/c1-14-13-19(11-8-18(14,23)9-12-24-3)16(21)7-10-20-15(2)5-4-6-17(20)22/h4-6,14,23H,7-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: IOXHYQKHQGGGFX-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-3-oxopropyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46784785
• LogD (pH = 7.4): -0.4678477
• Log P: -0.46784768
• 摩尔折射率: 95.0999 cm^3
• 极化性: 35.694286 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.13
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 6