{1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 752620
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c1(ncc(s1)CN1CCC(Cn2nnc(c2)CO)CC1)N(C)C
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C15H24N6OS/c1-19(2)15-16-7-14(23-15)10-20-5-3-12(4-6-20)8-21-9-13(11-22)17-18-21/h7,9,12,22H,3-6,8,10-11H2,1-2H3
• InChIKey: IXEYROSGUDWWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.904899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5360837
• LogD (pH = 7.4): 0.23774628
• Log P: 1.1297582
• 摩尔折射率: 103.3882 cm^3
• 极化性: 34.553932 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.002
• LOG S: -1.95
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6