3-[1-({1-[(thiophen-2-yl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propanoic acid

• ChemBase编号: 825663
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: C(=O)(Nc1sccc1)N1CC(Cn2nnc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1cccs1
• InChI: InChI=1S/C16H21N5O3S/c22-15(23)6-5-13-11-21(19-18-13)10-12-3-1-7-20(9-12)16(24)17-14-4-2-8-25-14/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,24)(H,22,23)
• InChIKey: RJMCAJFEEGCOKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-[(thiophen-2-yl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propanoic acid
• IUPAC传统名: 3-[1-({1-[(thiophen-2-yl)carbamoyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propanoic acid
• 别名: 3-[1-({1-[(2-thienylamino)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.898563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.020860521
• LogD (pH = 7.4): -1.6281992
• Log P: 1.5864578
• 摩尔折射率: 104.6422 cm^3
• 极化性: 35.1742 Å^3
• 极化表面积: 100.35 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: 2
• Log P: 0.24
• LOG S: -3.36
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6