1-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 480577
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(scc(c1)CN1CCN(Cc2cnccc2)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3OS/c1-14(21)17-9-16(13-22-17)12-20-7-5-19(6-8-20)11-15-3-2-4-18-10-15/h2-4,9-10,13H,5-8,11-12H2,1H3
• InChIKey: HKANTECVHOMZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46007586
• LogD (pH = 7.4): 1.6502044
• Log P: 1.7390918
• 摩尔折射率: 90.3992 cm^3
• 极化性: 34.791435 Å^3
• 极化表面积: 36.44 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: 0.0
• LOG S: 0.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5