1-(4-methylpiperazin-1-yl)-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 487954
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: N1(C(=O)CSc2ccncc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H30N4O2S/c1-22-11-13-23(14-12-22)19(25)5-4-17-3-2-10-24(15-17)20(26)16-27-18-6-8-21-9-7-18/h6-9,17H,2-5,10-16H2,1H3
• InChIKey: GMWXYIZRGZZWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-3-yl}propan-1-one
• 别名: 1-methyl-4-(3-{1-[(pyridin-4-ylthio)acetyl]piperidin-3-yl}propanoyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.845621
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2043307
• LogD (pH = 7.4): 0.2983038
• Log P: 0.46261308
• 摩尔折射率: 109.6545 cm^3
• 极化性: 42.58839 Å^3
• 极化表面积: 56.75 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: 0.95
• LOG S: -2.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6