1-{1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 844215
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: n1c(N2CCC(N3CC(O)CCC3)CC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C16H26N4OS/c1-12-10-15(18-16(17-12)22-2)19-8-5-13(6-9-19)20-7-3-4-14(21)11-20/h10,13-14,21H,3-9,11H2,1-2H3
• InChIKey: FBYLOFOPINDZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-methyl-2-(methylthio)-4-pyrimidinyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0338404
• LogD (pH = 7.4): 0.16972636
• Log P: 1.9928788
• 摩尔折射率: 93.7154 cm^3
• 极化性: 35.46013 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.23
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3