(4S)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 348174
• 分子式: C12H22N4OS
• 平均质量: 270.39428
• 单一同位素质量: 270.15143234
• SMILES: n1c(N2CC([C@](CC2)(O)C)(C)C)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C12H22N4OS/c1-11(2)8-16(7-6-12(11,3)17)10-13-9(14-18-10)15(4)5/h17H,6-8H2,1-5H3/t12-/m0/s1
• InChIKey: IAAUTYUKFJXLLD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.50396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4809835
• LogD (pH = 7.4): 2.4824607
• Log P: 2.4824798
• 摩尔折射率: 76.478 cm^3
• 极化性: 27.84025 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2