1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 426087
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(CC(N2C(C)CCCC2)C1)C(=O)CCCc1sccc1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCCc1cccs1
• InChI: InChI=1S/C17H26N2OS/c1-14-6-2-3-10-19(14)15-12-18(13-15)17(20)9-4-7-16-8-5-11-21-16/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3
• InChIKey: GKHCRCRTUDFVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 2-methyl-1-{1-[4-(2-thienyl)butanoyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.70130646
• LogD (pH = 7.4): 2.4710937
• Log P: 3.22725
• 摩尔折射率: 87.5082 cm^3
• 极化性: 34.193497 Å^3
• 极化表面积: 23.55 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: 3.34
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5