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

• ChemBase编号: 764965
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: c1(cn(c(c1)C#N)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H23N3S/c1-20-13-15(11-17(20)12-19)14-21-9-3-2-5-16(21)7-8-18-6-4-10-22-18/h4,6,10-11,13,16H,2-3,5,7-9,14H2,1H3
• InChIKey: UTPMMMGWOKKVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.091705
• LogD (pH = 7.4): 2.7007995
• Log P: 4.2750177
• 摩尔折射率: 92.68 cm^3
• 极化性: 35.322113 Å^3
• 极化表面积: 31.96 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: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.72
• 极化表面积: 31.96 Å^2
• 可自由旋转的化学键: 5