{2-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 490453
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: c1(nc(cs1)CO)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: OCc1csc(n1)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C17H29N3OS/c1-19(16-18-15(12-21)13-22-16)14-17(8-4-2-5-9-17)20-10-6-3-7-11-20/h13,21H,2-12,14H2,1H3
• InChIKey: BBAAJHNUQMVADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]-1,3-thiazol-4-yl}methanol
• 别名: [2-(methyl{[1-(1-piperidinyl)cyclohexyl]methyl}amino)-1,3-thiazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.990789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.074816726
• LogD (pH = 7.4): 1.1420442
• Log P: 3.3305044
• 摩尔折射率: 92.5269 cm^3
• 极化性: 35.701897 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.66
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5