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

• ChemBase编号: 657265
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1c(nns1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1snnc1C
• InChI: InChI=1S/C19H32N4O2S/c1-15-17(26-21-20-15)13-22(2)14-19(25)10-6-11-23(18(19)24)12-9-16-7-4-3-5-8-16/h16,25H,3-14H2,1-2H3
• InChIKey: HBWMQMUMERAVJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49073654
• LogD (pH = 7.4): 2.077046
• Log P: 2.3700905
• 摩尔折射率: 104.9408 cm^3
• 极化性: 40.401062 Å^3
• 极化表面积: 69.56 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: 3.24
• LOG S: -4.74
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7