1-({1-[1-(phenylamino)cyclopentanecarbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 760748
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2(Nc3ccccc3)CCCC2)CCC1)C(=O)O
• Canonical SMILES: O=C(C1(CCCC1)Nc1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C21H27N5O3/c27-19(28)18-15-26(24-23-18)14-16-7-6-12-25(13-16)20(29)21(10-4-5-11-21)22-17-8-2-1-3-9-17/h1-3,8-9,15-16,22H,4-7,10-14H2,(H,27,28)
• InChIKey: ZUXUEWZFRLFHOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1226687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.110669374
• LogD (pH = 7.4): -0.92168677
• Log P: 2.1596224
• 摩尔折射率: 120.7898 cm^3
• 极化性: 41.22137 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: 2.13
• LOG S: -3.92
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6