1-(4-ethylpiperazin-1-yl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 454021
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C21H32N4O2S/c1-3-23-13-15-24(16-14-23)19(26)7-6-17-8-11-25(12-9-17)21(27)18-5-4-10-22-20(18)28-2/h4-5,10,17H,3,6-9,11-16H2,1-2H3
• InChIKey: HTFBTHNVYVYJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-[3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -9.1494847E-4
• LogD (pH = 7.4): 1.5593997
• Log P: 1.8268583
• 摩尔折射率: 115.8176 cm^3
• 极化性: 44.231728 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: 1.95
• LOG S: -2.74
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4