1-(4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 743933
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(C(=O)N2CCN(CC2)CCN2CCCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C17H25N3O2S/c1-14(21)16-12-15(13-23-16)17(22)20-10-8-19(9-11-20)7-6-18-4-2-3-5-18/h12-13H,2-11H2,1H3
• InChIKey: KRELVXACVVUQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763481
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3802617
• LogD (pH = 7.4): -1.1165688
• Log P: 1.0133287
• 摩尔折射率: 93.8327 cm^3
• 极化性: 35.602108 Å^3
• 极化表面积: 43.86 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5