1-methyl-4-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 319332
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c(noc1C1CCN(Cc2cn(c(c2)C#N)C)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-24-13-15(11-18(24)12-21)14-25-9-7-17(8-10-25)20-22-19(23-26-20)16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,14H2,1H3
• InChIKey: PXGMZICLDZDFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-methyl-4-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 1.0271721
• LogD (pH = 7.4): 2.8009803
• Log P: 3.4957345
• 摩尔折射率: 112.1194 cm^3
• 极化性: 38.374992 Å^3
• 极化表面积: 70.88 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.42
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 4