2-(1-ethylpiperidin-4-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 529936
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(n(cnn1)C(C)C)C(NC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-5-20-8-6-14(7-9-20)10-15(22)18-13(4)16-19-17-11-21(16)12(2)3/h11-14H,5-10H2,1-4H3,(H,18,22)
• InChIKey: MEICPUMODZOWCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.39048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7145488
• LogD (pH = 7.4): -1.1441886
• Log P: 0.50996417
• 摩尔折射率: 90.0812 cm^3
• 极化性: 33.970966 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6