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

• ChemBase编号: 444789
• 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(C2CCN(CC2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H30N4/c1-3-23-15-16(12-19(23)13-20)14-22-10-6-18(7-11-22)17-4-8-21(2)9-5-17/h12,15,17-18H,3-11,14H2,1-2H3
• InChIKey: VAZXGKFOQJZVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(1'-methyl-4,4'-bipiperidin-1-yl)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): -3.7394202
• LogD (pH = 7.4): -0.51779795
• Log P: 2.4631848
• 摩尔折射率: 96.969 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.73
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4