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

• ChemBase编号: 735710
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H28N4O/c1-2-21-13-16(11-18(21)12-19)14-22-6-4-3-5-17(22)15-20-7-9-23-10-8-20/h11,13,17H,2-10,14-15H2,1H3
• InChIKey: VTWAWOVYUCPBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-(4-morpholinylmethyl)-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): -0.9693394
• LogD (pH = 7.4): 0.77637273
• Log P: 2.0613854
• 摩尔折射率: 93.5097 cm^3
• 极化性: 36.014347 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: 1.24
• LOG S: -1.82
• 极化表面积: 44.43 Å^2
• 可自由旋转的化学键: 5