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

• ChemBase编号: 726946
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1(CC(N2CCCCC2)C1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C14H22N2S/c1-12-5-6-14(17-12)11-15-9-13(10-15)16-7-3-2-4-8-16/h5-6,13H,2-4,7-11H2,1H3
• InChIKey: YCIDJMIZFIVYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.43941572
• LogD (pH = 7.4): 2.205238
• Log P: 3.2306376
• 摩尔折射率: 74.4092 cm^3
• 极化性: 28.91125 Å^3
• 极化表面积: 6.48 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: 1.99
• LOG S: -1.72
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3