1-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 713507
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(scc(c1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-18(26)22-14-19(17-27-22)15-23-9-5-8-21(16-23)25-12-10-24(11-13-25)20-6-3-2-4-7-20/h2-4,6-7,14,17,21H,5,8-13,15-16H2,1H3
• InChIKey: KWAVHCODKZCFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2063416
• LogD (pH = 7.4): 2.9739602
• Log P: 3.6076202
• 摩尔折射率: 113.6723 cm^3
• 极化性: 43.47726 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5