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

• ChemBase编号: 366839
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: N1(C(=O)CCc2cscc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)CCc1cscc1
• InChI: InChI=1S/C16H24N2OS/c1-13-4-2-3-8-18(13)15-10-17(11-15)16(19)6-5-14-7-9-20-12-14/h7,9,12-13,15H,2-6,8,10-11H2,1H3
• InChIKey: WBXPQWQRQWOFDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1242985
• LogD (pH = 7.4): 1.8940856
• Log P: 2.650242
• 摩尔折射率: 82.9691 cm^3
• 极化性: 32.35098 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.84
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4