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

• ChemBase编号: 524557
• 分子式: C20H25N3
• 平均质量: 307.4326
• 单一同位素质量: 307.20484782
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H25N3/c1-15-7-4-5-9-20(15)17-8-6-10-23(13-17)14-18-11-19(12-21)22(3)16(18)2/h4-5,7,9,11,17H,6,8,10,13-14H2,1-3H3
• InChIKey: CAKQKVVJTZPUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[3-(2-methylphenyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 摩尔折射率: 96.7548 cm^3
• 极化性: 36.552868 Å^3
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.69606775
• LogD (pH = 7.4): 2.0490513
• Log P: 4.0564256

Provided by Chembridge

• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.88