1-{3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 516665
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: C(=O)(N1C(CC(=O)N2CCC(CC2)OC)COCC1)Cc1sccc1
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1COCCN1C(=O)Cc1cccs1
• InChI: InChI=1S/C18H26N2O4S/c1-23-15-4-6-19(7-5-15)17(21)11-14-13-24-9-8-20(14)18(22)12-16-3-2-10-25-16/h2-3,10,14-15H,4-9,11-13H2,1H3
• InChIKey: KFITYSPTPUKUAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3221431
• LogD (pH = 7.4): 0.32214326
• Log P: 0.3221433
• 摩尔折射率: 95.4909 cm^3
• 极化性: 37.173214 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.69
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5