4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 566422
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(c(c1)C#N)C)CC=C(C)C
• InChI: InChI=1S/C18H27N3O/c1-15(2)5-7-18(14-22)6-4-8-21(13-18)12-16-9-17(10-19)20(3)11-16/h5,9,11,22H,4,6-8,12-14H2,1-3H3
• InChIKey: QNCSWKTYQQSHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.061469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26837426
• LogD (pH = 7.4): 1.4967877
• Log P: 2.5220144
• 摩尔折射率: 91.8433 cm^3
• 极化性: 34.90805 Å^3
• 极化表面积: 52.19 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.7
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5