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

• ChemBase编号: 726965
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H28N4O/c1-2-22-15-17(12-18(22)13-20)14-21-9-5-16(6-10-21)7-11-23-8-3-4-19(23)24/h12,15-16H,2-11,14H2,1H3
• InChIKey: VTTFOFXMIHKRLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2289411
• LogD (pH = 7.4): 0.5195933
• Log P: 1.6590271
• 摩尔折射率: 96.7175 cm^3
• 极化性: 36.84403 Å^3
• 极化表面积: 52.27 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: 0
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6