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

• ChemBase编号: 329283
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(CC(C(=O)NCc2cc3c(scc3)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H24N2O2S/c23-19-8-6-16(13-22(19)17-3-1-2-4-17)20(24)21-12-14-5-7-18-15(11-14)9-10-25-18/h5,7,9-11,16-17H,1-4,6,8,12-13H2,(H,21,24)
• InChIKey: QGTXDXKOADFALP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.631896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8392203
• LogD (pH = 7.4): 2.8392205
• Log P: 2.8392205
• 摩尔折射率: 98.9263 cm^3
• 极化性: 39.542553 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4