4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 587550
• 分子式: C18H18N2S
• 平均质量: 294.41392
• 单一同位素质量: 294.11906959
• SMILES: c1(c(sc2c1cccc2)C)CN1CC(C1)c1ccncc1
• Canonical SMILES: Cc1sc2c(c1CN1CC(C1)c1ccncc1)cccc2
• InChI: InChI=1S/C18H18N2S/c1-13-17(16-4-2-3-5-18(16)21-13)12-20-10-15(11-20)14-6-8-19-9-7-14/h2-9,15H,10-12H2,1H3
• InChIKey: AILUSRBLOGWTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2-methyl-1-benzothiophen-3-yl)methyl]azetidin-3-yl}pyridine
• 别名: 4-{1-[(2-methyl-1-benzothien-3-yl)methyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5184736
• LogD (pH = 7.4): 2.2077043
• Log P: 3.720418
• 摩尔折射率: 88.248 cm^3
• 极化性: 35.084255 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: 4.4
• LOG S: -2.8
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3