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

• ChemBase编号: 546517
• 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(c2ncccc2C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H30N4O3/c1-16-5-3-7-20-17(16)22-11-9-21(10-12-22)15-19(25)6-4-8-23(18(19)24)13-14-26-2/h3,5,7,25H,4,6,8-15H2,1-2H3
• InChIKey: MMZVGHADFWRHRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8465832
• LogD (pH = 7.4): 0.26805857
• Log P: 0.8936427
• 摩尔折射率: 102.0215 cm^3
• 极化性: 38.879864 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: 0.65
• LOG S: -2.4
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6