N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 819275
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C21H21N3O2S/c25-20-7-5-17(13-24(20)14-18-3-1-2-9-22-18)21(26)23-12-15-4-6-19-16(11-15)8-10-27-19/h1-4,6,8-11,17H,5,7,12-14H2,(H,23,26)
• InChIKey: KOTIWVDLWOYJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.055105
• LogD (pH = 7.4): 2.072564
• Log P: 2.0727913
• 摩尔折射率: 104.4466 cm^3
• 极化性: 41.59833 Å^3
• 极化表面积: 62.3 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: 1.97
• LOG S: -4.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5