(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 428904
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n1nc(cn1CC1CN(Cc2nc3c(s2)CCCC3)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H25N5OS/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/h10,13,23H,1-9,11-12H2
• InChIKey: TWCWQWKUNAREHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(4,5,6,7-tetrahydro-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): -0.5006418
• LogD (pH = 7.4): 1.2306173
• Log P: 1.7783577
• 摩尔折射率: 105.9269 cm^3
• 极化性: 36.19752 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: 0.81
• LOG S: -1.42
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5