3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 501020
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C25H33N3O2S/c1-20(29)24-17-22(19-31-24)18-26-11-9-21(10-12-26)7-8-25(30)28-15-13-27(14-16-28)23-5-3-2-4-6-23/h2-6,17,19,21H,7-16,18H2,1H3
• InChIKey: QMLFRIWTWYOVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-[4-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3503382
• LogD (pH = 7.4): 3.03855
• Log P: 3.4701016
• 摩尔折射率: 127.6156 cm^3
• 极化性: 48.679535 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.07
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7