N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(piperidin-4-yl)acetamide

• ChemBase编号: 574298
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(C(CNC(=O)CC2CCNCC2)N(C)C)c(ccs1)C
• Canonical SMILES: O=C(CC1CCNCC1)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H27N3OS/c1-12-6-9-21-16(12)14(19(2)3)11-18-15(20)10-13-4-7-17-8-5-13/h6,9,13-14,17H,4-5,7-8,10-11H2,1-3H3,(H,18,20)
• InChIKey: OEPXHBSKGUKYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-(piperidin-4-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.031294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.202548
• LogD (pH = 7.4): -1.7640767
• Log P: 1.7147546
• 摩尔折射率: 88.6023 cm^3
• 极化性: 34.523216 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 1.7
• LOG S: -2.91
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6