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

• ChemBase编号: 455395
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-15-17(9-18(10-20)22(15)2)12-23-8-4-6-19(13-23)24-14-16-5-3-7-21-11-16/h3,5,7,9,11,19H,4,6,8,12-14H2,1-2H3
• InChIKey: GEJONNVIEKZPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[3-(3-pyridinylmethoxy)-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): -0.56711805
• LogD (pH = 7.4): 1.2419926
• Log P: 2.119251
• 摩尔折射率: 95.7154 cm^3
• 极化性: 36.463093 Å^3
• 极化表面积: 54.08 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: 1.48
• LOG S: -0.79
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 5