1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 667058
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H27N3O2S/c1-15-4-3-5-18(21-15)12-23-8-7-22(13-19(23)6-9-24)11-17-10-20(16(2)25)26-14-17/h3-5,10,14,19,24H,6-9,11-13H2,1-2H3
• InChIKey: LGLMIWCFYZVFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21070199
• LogD (pH = 7.4): 1.3172301
• Log P: 1.3815587
• 摩尔折射率: 105.2964 cm^3
• 极化性: 40.861794 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.21
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7