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

• ChemBase编号: 617848
• 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(Cc2ccncc2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H30N4O3/c1-26-14-13-23-8-2-5-19(25,18(23)24)16-22-11-9-21(10-12-22)15-17-3-6-20-7-4-17/h3-4,6-7,25H,2,5,8-16H2,1H3
• InChIKey: PBCMPIXCYZJPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1418939
• LogD (pH = 7.4): -1.3573745
• Log P: -0.38088328
• 摩尔折射率: 100.7809 cm^3
• 极化性: 39.331715 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -0.78
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7