4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 455506
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C16H25N3O2/c1-18-10-14(8-15(18)9-17)11-19-6-3-4-16(12-19,13-20)5-7-21-2/h8,10,20H,3-7,11-13H2,1-2H3
• InChIKey: VTIAUZSYHXTPCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7426238
• LogD (pH = 7.4): 0.030058952
• Log P: 0.95788527
• 摩尔折射率: 83.9226 cm^3
• 极化性: 32.152878 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.69
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6