3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 534288
• 分子式: C22H30N6OS
• 平均质量: 426.5782
• 单一同位素质量: 426.22018061
• SMILES: n1c(N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H30N6OS/c1-30-22-24-11-9-20(25-22)28-12-4-5-18(17-28)7-8-21(29)27-15-13-26(14-16-27)19-6-2-3-10-23-19/h2-3,6,9-11,18H,4-5,7-8,12-17H2,1H3
• InChIKey: FFHOTDNRCNJIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-(methylthio)-4-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.421395
• LogD (pH = 7.4): 3.5510924
• Log P: 3.598909
• 摩尔折射率: 123.9711 cm^3
• 极化性: 46.280914 Å^3
• 极化表面积: 65.46 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: 1.99
• LOG S: -6.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5