1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 339574
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: N1(C(=O)Cc2cscc2)CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCOCC1)Cc1cscc1
• InChI: InChI=1S/C15H22N2O2S/c18-15(10-13-3-9-20-12-13)17-4-1-2-14(11-17)16-5-7-19-8-6-16/h3,9,12,14H,1-2,4-8,10-11H2
• InChIKey: BQWMIKLTOOONJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(morpholin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 4-[1-(3-thienylacetyl)-3-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055175014
• LogD (pH = 7.4): 1.1927754
• Log P: 1.2975541
• 摩尔折射率: 80.3918 cm^3
• 极化性: 31.21626 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -0.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3