2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase编号: 462851
• 分子式: C15H18N2S
• 平均质量: 258.38182
• 单一同位素质量: 258.11906959
• SMILES: N1(Cc2c(ccs2)C)C(c2ncccc2)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C15H18N2S/c1-12-7-10-18-15(12)11-17-9-4-6-14(17)13-5-2-3-8-16-13/h2-3,5,7-8,10,14H,4,6,9,11H2,1H3
• InChIKey: MBLAOMIEOWHZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC传统名: 2-{1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}pyridine
• 别名: 2-{1-[(3-methyl-2-thienyl)methyl]pyrrolidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81161094
• LogD (pH = 7.4): 2.5817862
• Log P: 3.5469718
• 摩尔折射率: 75.7516 cm^3
• 极化性: 29.437727 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.31
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3