5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide

• ChemBase编号: 707873
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc(C(=O)NCCOc2cnccc2)cc1)C1N(C2CCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCCC1)NCCOc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c25-21(23-12-14-26-17-7-3-11-22-15-17)20-10-9-19(27-20)18-8-4-13-24(18)16-5-1-2-6-16/h3,7,9-11,15-16,18H,1-2,4-6,8,12-14H2,(H,23,25)
• InChIKey: IODZRDGMVILULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-[2-(3-pyridinyloxy)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.921871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008015248
• LogD (pH = 7.4): 1.6354656
• Log P: 3.2809234
• 摩尔折射率: 107.2695 cm^3
• 极化性: 41.532166 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7