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

• ChemBase编号: 417087
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(nnn(c1)CC1CN(C(=O)N2CCN(CC2)C)CCC1)C(=O)O
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H24N6O3/c1-18-5-7-19(8-6-18)15(24)20-4-2-3-12(9-20)10-21-11-13(14(22)23)16-17-21/h11-12H,2-10H2,1H3,(H,22,23)
• InChIKey: MGGCJXLJUZMBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9359083
• LogD (pH = 7.4): -3.3734705
• Log P: -2.928712
• 摩尔折射率: 99.1643 cm^3
• 极化性: 33.221077 Å^3
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.2
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 3