N-(1-benzothiophen-5-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 557967
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H22N2O3S/c1-23-8-7-20-12-15(3-5-17(20)21)18(22)19-11-13-2-4-16-14(10-13)6-9-24-16/h2,4,6,9-10,15H,3,5,7-8,11-12H2,1H3,(H,19,22)
• InChIKey: IJLLXUMUTPWSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.538334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4375432
• LogD (pH = 7.4): 1.4375433
• Log P: 1.4375433
• 摩尔折射率: 93.5566 cm^3
• 极化性: 37.283455 Å^3
• 极化表面积: 58.64 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: 2.19
• LOG S: -2.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5