1-ethyl-4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 775597
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(cn(c(c1)C#N)CC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C14H21N3O2/c1-2-17-8-11(5-13(17)6-15)7-16-4-3-12(10-18)14(19)9-16/h5,8,12,14,18-19H,2-4,7,9-10H2,1H3/t12-,14-/m1/s1
• InChIKey: HIYSECLPBMTSMM-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.451213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1380293
• LogD (pH = 7.4): -0.41783917
• Log P: 0.09642149
• 摩尔折射率: 74.4089 cm^3
• 极化性: 28.402334 Å^3
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -0.05
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 4