(3S,4R)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 556865
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC)cn1)SCc1ccccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-3-18-14-23(10-9-20(18,2)24)13-17-11-21-19(22-12-17)25-15-16-7-5-4-6-8-16/h4-8,11-12,18,24H,3,9-10,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: AGKWICGSUNLUGU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2427886
• LogD (pH = 7.4): 2.9531395
• Log P: 3.441359
• 摩尔折射率: 106.0116 cm^3
• 极化性: 41.04866 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.04
• LOG S: -3.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6