2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 682217
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5O2S/c24-15-4-1-5-19-16(15)18(25)23-7-2-3-13(9-23)17-20-6-8-22(17)10-14-11-26-12-21-14/h1,4-6,8,11-13,24H,2-3,7,9-10H2
• InChIKey: NKPDSNIPUMXOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.574885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2542313
• LogD (pH = 7.4): 1.6245129
• Log P: 1.7103825
• 摩尔折射率: 97.615 cm^3
• 极化性: 36.94746 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4