1-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 699172
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-4-3-5-19-16(13)11-20-6-8-21(9-7-20)18(23)15-10-17(14(2)22)24-12-15/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: IRDLLYXERWQWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.763478
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5497987
• LogD (pH = 7.4): 1.6884825
• Log P: 1.6905807
• 摩尔折射率: 95.2473 cm^3
• 极化性: 36.05333 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.93
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4