3-(piperidin-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 852354
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(ncc(CN2CC(CN3CCCCC3)(CC2)O)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-10-24-17-19-11-16(12-20-17)13-22-9-6-18(23,15-22)14-21-7-4-3-5-8-21/h11-12,23H,2-10,13-15H2,1H3
• InChIKey: BJTNLTXGFHXWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-(piperidin-1-ylmethyl)-1-{[2-(propylthio)pyrimidin-5-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7984804
• LogD (pH = 7.4): -0.21834058
• Log P: 2.124567
• 摩尔折射率: 102.2013 cm^3
• 极化性: 39.60896 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7