1-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 839170
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCc2c(ncs2)C)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C16H21N5O3S/c1-11-14(25-10-17-11)4-5-15(22)20-6-2-3-12(7-20)8-21-9-13(16(23)24)18-19-21/h9-10,12H,2-8H2,1H3,(H,23,24)
• InChIKey: UBMUWFXDNMQBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1461518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3981998
• LogD (pH = 7.4): -2.447628
• Log P: 0.6664627
• 摩尔折射率: 103.705 cm^3
• 极化性: 34.925945 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6