N3-[2-(dimethylamino)ethyl]-N3-(thiophen-3-ylmethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 682686
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)C(=O)N)Cc1cscc1)C
• InChI: InChI=1S/C16H26N4O2S/c1-18(2)7-8-19(10-13-5-9-23-12-13)15(21)14-4-3-6-20(11-14)16(17)22/h5,9,12,14H,3-4,6-8,10-11H2,1-2H3,(H2,17,22)
• InChIKey: JDOHNTWFXMXRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(dimethylamino)ethyl]-N3-(thiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(dimethylamino)ethyl]-N3-(thiophen-3-ylmethyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(dimethylamino)ethyl]-N~3~-(3-thienylmethyl)piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.569633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.377747
• LogD (pH = 7.4): -0.6223547
• Log P: 0.4765055
• 摩尔折射率: 92.517 cm^3
• 极化性: 35.454323 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6