1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 679038
• 分子式: C20H24N2O2S2
• 平均质量: 388.54676
• 单一同位素质量: 388.12792002
• SMILES: N1(C(=O)Cc2sccc2)C(c2sc(C(=O)N3CCCCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C20H24N2O2S2/c23-19(14-15-6-5-13-25-15)22-12-4-7-16(22)17-8-9-18(26-17)20(24)21-10-2-1-3-11-21/h5-6,8-9,13,16H,1-4,7,10-12,14H2
• InChIKey: WDNDCAZUHJIAGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{2-[5-(piperidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-(thiophen-2-yl)ethanone
• 别名: 1-({5-[1-(2-thienylacetyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.548002
• LogD (pH = 7.4): 3.548002
• Log P: 3.548002
• 摩尔折射率: 105.3827 cm^3
• 极化性: 40.113277 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.8
• LOG S: -5.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4