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

• ChemBase编号: 325669
• 分子式: C19H30N4
• 平均质量: 314.4683
• 单一同位素质量: 314.24704698
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C(N1CCCC1)C
• InChI: InChI=1S/C19H30N4/c1-3-22-15-17(12-19(22)13-20)14-21-10-6-18(7-11-21)16(2)23-8-4-5-9-23/h12,15-16,18H,3-11,14H2,1-2H3
• InChIKey: WGWDUBMEXUEPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({4-[1-(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): -3.3424613
• LogD (pH = 7.4): -1.2052007
• Log P: 2.6608875
• 摩尔折射率: 96.8328 cm^3
• 极化性: 37.180416 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.88
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5