1-{2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 571046
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)Cn2c(=O)cccc2)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1ccccc1=O
• InChI: InChI=1S/C19H29N3O4/c1-18(2)14-22(17(24)13-21-7-4-3-5-16(21)23)8-6-19(18,25)15-20-9-11-26-12-10-20/h3-5,7,25H,6,8-15H2,1-2H3
• InChIKey: IIIAZFDAHLLDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.926266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.874474
• LogD (pH = 7.4): -1.1510239
• Log P: -0.6274217
• 摩尔折射率: 100.109 cm^3
• 极化性: 38.339096 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4