(2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase编号: 455829
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(cs1)CO)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H21N5OS/c24-12-16-13-25-18(21-16)23-8-1-2-15(11-23)17-20-7-9-22(17)10-14-3-5-19-6-4-14/h3-7,9,13,15,24H,1-2,8,10-12H2
• InChIKey: MRZROHAEJIZWAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-thiazol-4-yl)methanol

理论计算性质

JChem

• Log P: 1.8991357
• 摩尔折射率: 97.8521 cm^3
• 极化性: 36.97645 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.990124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7114816
• LogD (pH = 7.4): 1.7898521

Provided by Chembridge

• Log P: -0.4
• LOG S: -1.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1