[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 621944
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)C(c1ccccn1)O)N
• InChI: InChI=1S/C17H22N4O2S/c1-2-12-15(24-17(18)20-12)16(23)21-9-6-11(7-10-21)14(22)13-5-3-4-8-19-13/h3-5,8,11,14,22H,2,6-7,9-10H2,1H3,(H2,18,20)
• InChIKey: CHHSUWBICRIXQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.5496235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2772111
• LogD (pH = 7.4): 1.3279034
• Log P: 1.3285897
• 摩尔折射率: 93.5355 cm^3
• 极化性: 35.36196 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.4
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4