3-{1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 844739
• 分子式: C14H16N2S
• 平均质量: 244.35524
• 单一同位素质量: 244.10341952
• SMILES: N1(CC(C1)c1cnccc1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C14H16N2S/c1-11-4-5-14(17-11)10-16-8-13(9-16)12-3-2-6-15-7-12/h2-7,13H,8-10H2,1H3
• InChIKey: BHGDWKRWAXTNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[(5-methylthiophen-2-yl)methyl]azetidin-3-yl}pyridine
• 别名: 3-{1-[(5-methyl-2-thienyl)methyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.05012556
• LogD (pH = 7.4): 1.7238945
• Log P: 2.7572746
• 摩尔折射率: 71.7978 cm^3
• 极化性: 27.520107 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: 1.91
• LOG S: -0.31
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3