1-(2-cyclohexylethyl)-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 693501
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: n1nc(c(s1)CNCC1(C(=O)N(CCC2CCCCC2)CCC1)O)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1snnc1C)CCC1CCCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-14-16(25-21-20-14)12-19-13-18(24)9-5-10-22(17(18)23)11-8-15-6-3-2-4-7-15/h15,19,24H,2-13H2,1H3
• InChIKey: OVCFFPLZQOBQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05250835
• LogD (pH = 7.4): 1.6597985
• Log P: 1.9870425
• 摩尔折射率: 99.6461 cm^3
• 极化性: 38.565815 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.78
• LOG S: -4.25
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7