(1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 400707
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1nc(cn1CC1CN(Cc2nc3c(s2)cccc3)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5OS/c23-12-14-10-22(20-19-14)9-13-4-3-7-21(8-13)11-17-18-15-5-1-2-6-16(15)24-17/h1-2,5-6,10,13,23H,3-4,7-9,11-12H2
• InChIKey: SIOMGBQITKMHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57497364
• LogD (pH = 7.4): 1.1760778
• Log P: 1.8011813
• 摩尔折射率: 104.7927 cm^3
• 极化性: 37.212234 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5