2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethan-1-amine

• ChemBase编号: 748775
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C16H21N5O/c17-8-7-12-2-1-9-21(10-12)16(22)14-5-3-13(4-6-14)15-18-11-19-20-15/h3-6,11-12H,1-2,7-10,17H2,(H,18,19,20)
• InChIKey: ROHLRXCMSYQBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethan-1-amine
• IUPAC传统名: 2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethanamine
• 别名: (2-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 9.310151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8894901
• LogD (pH = 7.4): -1.115582
• Log P: 0.4221827
• 摩尔折射率: 98.0032 cm^3
• 极化性: 33.047073 Å^3
• 极化表面积: 87.9 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.9
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4