2-(4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 741413
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2c(C#N)cccn2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C19H27N5O3/c1-27-13-12-24-7-3-5-19(26,18(24)25)15-22-8-10-23(11-9-22)17-16(14-20)4-2-6-21-17/h2,4,6,26H,3,5,7-13,15H2,1H3
• InChIKey: LXCWRXOOSGCURR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.441985
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8105135
• LogD (pH = 7.4): -0.15092596
• Log P: 0.23631753
• 摩尔折射率: 102.7019 cm^3
• 极化性: 38.96679 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6