1-(2-methoxyacetyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 628464
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2c3c(sc2)CCCC3)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H26N2O3S/c1-23-11-17(21)20-8-4-5-13(10-20)18(22)19-9-14-12-24-16-7-3-2-6-15(14)16/h12-13H,2-11H2,1H3,(H,19,22)
• InChIKey: DSJOXKHZMOVVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.575669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9783025
• LogD (pH = 7.4): 1.9783025
• Log P: 1.9783025
• 摩尔折射率: 94.7982 cm^3
• 极化性: 36.285698 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5