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

• ChemBase编号: 464111
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)CC1CCN(CC1)C(C)C)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-13(2)21-7-5-15(6-8-21)11-16(23)19-14(3)17-20-18-12-22(17)9-10-24-4/h12-15H,5-11H2,1-4H3,(H,19,23)
• InChIKey: SLTHTXPAEUADQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2286236
• LogD (pH = 7.4): -1.8183953
• Log P: 0.10618071
• 摩尔折射率: 96.3761 cm^3
• 极化性: 36.51633 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8