2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 560975
• 分子式: C18H24N2S
• 平均质量: 300.46156
• 单一同位素质量: 300.16601978
• SMILES: N1(Cc2c(nccc2)C)C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1ncccc1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H24N2S/c1-15-16(6-4-11-19-15)14-20-12-3-2-7-17(20)9-10-18-8-5-13-21-18/h4-6,8,11,13,17H,2-3,7,9-10,12,14H2,1H3
• InChIKey: PMWFIWVTBMHTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-3-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79201925
• LogD (pH = 7.4): 2.2512524
• Log P: 4.109058
• 摩尔折射率: 89.86 cm^3
• 极化性: 34.897724 Å^3
• 极化表面积: 16.13 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: 4.23
• LOG S: -3.46
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5