3-hydroxy-1-(2-methoxyethyl)-3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 408233
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2c(cncc2)C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H30N4O3/c1-16-14-20-6-4-17(16)22-10-8-21(9-11-22)15-19(25)5-3-7-23(18(19)24)12-13-26-2/h4,6,14,25H,3,5,7-13,15H2,1-2H3
• InChIKey: LKYUTVLNYNDBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[4-(3-methylpyridin-4-yl)piperazin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0579329
• LogD (pH = 7.4): -1.2473199
• Log P: 0.29918522
• 摩尔折射率: 101.708 cm^3
• 极化性: 38.875637 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.34
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6