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

• ChemBase编号: 422063
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(nc(cs1)CO)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H19N5OS2/c22-8-14-10-24-16(19-14)21-4-1-2-12(6-21)15-17-3-5-20(15)7-13-9-23-11-18-13/h3,5,9-12,22H,1-2,4,6-8H2
• InChIKey: MAVBJZKMLPNICL-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]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1,3-thiazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.990124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9420977
• LogD (pH = 7.4): 1.755335
• Log P: 1.8570728
• 摩尔折射率: 94.6952 cm^3
• 极化性: 35.705616 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.56
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5