3-chloro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 773447
• 分子式: C15H23ClN2O2S
• 平均质量: 330.87332
• 单一同位素质量: 330.11687667
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)c(ccs1)Cl
• Canonical SMILES: COCCCN(C(=O)c1sccc1Cl)C1CCN(CC1)C
• InChI: InChI=1S/C15H23ClN2O2S/c1-17-8-4-12(5-9-17)18(7-3-10-20-2)15(19)14-13(16)6-11-21-14/h6,11-12H,3-5,7-10H2,1-2H3
• InChIKey: HXYHBANYLNDCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
• 别名: 3-chloro-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92812467
• LogD (pH = 7.4): 0.84071296
• Log P: 1.8279546
• 摩尔折射率: 87.9845 cm^3
• 极化性: 33.675873 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6