1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 546319
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H27N3O/c1-2-24-16-18(12-20(24)14-22)15-23-10-8-19(9-11-23)21(25)13-17-6-4-3-5-7-17/h3-7,12,16,19,21,25H,2,8-11,13,15H2,1H3
• InChIKey: XVVWMOLNTVEKTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59576154
• LogD (pH = 7.4): 2.3695576
• Log P: 3.2026699
• 摩尔折射率: 102.184 cm^3
• 极化性: 39.149323 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.1
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 6