3-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 690757
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: s1c(ccc1C#CCO)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H23N3OS/c1-16-4-2-8-20-19(16)15-22-11-9-21(10-12-22)14-18-7-6-17(24-18)5-3-13-23/h2,4,6-8,23H,9-15H2,1H3
• InChIKey: OLQNNVMUQMFTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-[5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-2-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62174344
• LogD (pH = 7.4): 2.2773545
• Log P: 2.615271
• 摩尔折射率: 96.7473 cm^3
• 极化性: 37.85204 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -0.41
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6