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

• ChemBase编号: 734722
• 分子式: C16H26N6OS
• 平均质量: 350.48224
• 单一同位素质量: 350.18888048
• SMILES: c1(ncc(s1)CN1CCC(Cn2nnc(c2)C(O)C)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCC(CC1)Cn1nnc(c1)C(O)C)C
• InChI: InChI=1S/C16H26N6OS/c1-12(23)15-11-22(19-18-15)9-13-4-6-21(7-5-13)10-14-8-17-16(24-14)20(2)3/h8,11-13,23H,4-7,9-10H2,1-3H3
• InChIKey: IKIIKPOVMNDPJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9666343
• LogD (pH = 7.4): 0.8072094
• Log P: 1.6985224
• 摩尔折射率: 107.8821 cm^3
• 极化性: 36.386967 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: 0.31
• LOG S: -2.32
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6