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

• ChemBase编号: 825740
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O/c1-3-22-15-17(12-19(22)13-20)14-21-6-4-18(5-7-21)16(2)23-8-10-24-11-9-23/h12,15-16,18H,3-11,14H2,1-2H3
• InChIKey: KXPYPGHXNUZYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({4-[1-(4-morpholinyl)ethyl]-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): -3.3311124
• LogD (pH = 7.4): 0.11928067
• Log P: 2.0365894
• 摩尔折射率: 98.3663 cm^3
• 极化性: 37.857376 Å^3
• 极化表面积: 44.43 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: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.06
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 5