N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 729177
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(scc3)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C22H27N3O3S/c26-20-3-1-9-24(20)10-2-11-25-15-18(5-7-21(25)27)22(28)23-14-16-4-6-19-17(13-16)8-12-29-19/h4,6,8,12-13,18H,1-3,5,7,9-11,14-15H2,(H,23,28)
• InChIKey: CWJWLCDGWMRRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(1-benzothien-5-ylmethyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.380255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0170201
• LogD (pH = 7.4): 1.0170203
• Log P: 1.0170203
• 摩尔折射率: 112.5641 cm^3
• 极化性: 44.44032 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7