1-ethyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 787253
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-2-23-14-17(10-18(23)11-20)13-22-8-5-19(6-9-22)24-15-16-4-3-7-21-12-16/h3-4,7,10,12,14,19H,2,5-6,8-9,13,15H2,1H3
• InChIKey: RSPILZOREVHVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8216605
• LogD (pH = 7.4): 1.0045856
• Log P: 1.8190948
• 摩尔折射率: 95.5351 cm^3
• 极化性: 36.54144 Å^3
• 极化表面积: 54.08 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: 0
• Log P: 1.57
• LOG S: -0.86
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 6