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

• ChemBase编号: 702398
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(scc(c1)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1)C(=O)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H31N3O2S/c1-16(24)19-12-18(15-26-19)14-22-7-3-4-17(13-22)5-6-20(25)23-10-8-21(2)9-11-23/h12,15,17H,3-11,13-14H2,1-2H3
• InChIKey: ARUWSUZODCQKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-[4-({3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-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): -1.8685092
• LogD (pH = 7.4): 1.1577339
• Log P: 1.6569351
• 摩尔折射率: 107.0401 cm^3
• 极化性: 41.31636 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.96
• LOG S: -0.92
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6