N-{2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 409291
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(N2CCOCC2)CCC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3S/c1-18(2,19-16(22)15-6-4-12-25-15)17(23)21-7-3-5-14(13-21)20-8-10-24-11-9-20/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,19,22)
• InChIKey: WWPAATJRTJABLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-[3-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19515009
• LogD (pH = 7.4): 1.2792652
• Log P: 1.346075
• 摩尔折射率: 98.1352 cm^3
• 极化性: 37.78407 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4