1-(cyclohexylmethyl)-3-hydroxy-3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 850770
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C18H29N3O2S/c1-14-12-24-16(20-14)10-19-13-18(23)8-5-9-21(17(18)22)11-15-6-3-2-4-7-15/h12,15,19,23H,2-11,13H2,1H3
• InChIKey: YCHZQBMFTAEOJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05300853
• LogD (pH = 7.4): 1.4237486
• Log P: 1.6312099
• 摩尔折射率: 95.4214 cm^3
• 极化性: 37.555668 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.83
• LOG S: -3.91
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6