(1-{[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase编号: 545892
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C16H24N6OS/c1-2-4-15-18-14(11-24-15)16(23)21-6-3-5-12(8-21)9-22-10-13(7-17)19-20-22/h10-12H,2-9,17H2,1H3
• InChIKey: LLTYDLXJAQRFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC传统名: (1-{[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• 别名: 1-[1-({1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4152039
• LogD (pH = 7.4): 0.24988766
• Log P: 1.150315
• 摩尔折射率: 104.8866 cm^3
• 极化性: 35.65339 Å^3
• 极化表面积: 89.93 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: 0.3
• LOG S: -3.3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6