1-ethyl-4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 526366
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C18H29N3O/c1-4-21-13-15(10-17(21)11-19)12-20-7-5-16(6-8-20)18(22)9-14(2)3/h10,13-14,16,18,22H,4-9,12H2,1-3H3
• InChIKey: ZJCRDISIGDTBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.938682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21345079
• LogD (pH = 7.4): 1.9866741
• Log P: 2.8004537
• 摩尔折射率: 91.2386 cm^3
• 极化性: 35.14671 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.74
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 6