1-{[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 493622
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3sc(nc3cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O3S/c1-11-19-14-5-4-13(7-16(14)27-11)17(24)22-6-2-3-12(8-22)9-23-10-15(18(25)26)20-21-23/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)
• InChIKey: BMEULLAZIAJRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.169494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5004652
• LogD (pH = 7.4): -1.5341818
• Log P: 1.5062908
• 摩尔折射率: 110.826 cm^3
• 极化性: 38.465855 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4