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

• ChemBase编号: 509035
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(n(cnn1)CCOC)CNC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: COCCn1cnnc1CNC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H29N5O2/c1-13(2)20-6-4-14(5-7-20)10-16(22)17-11-15-19-18-12-21(15)8-9-23-3/h12-14H,4-11H2,1-3H3,(H,17,22)
• InChIKey: IOGQONAPNNPDTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.666235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7973952
• LogD (pH = 7.4): -2.387161
• Log P: -0.46258354
• 摩尔折射率: 91.8822 cm^3
• 极化性: 34.67975 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.89
• 极化表面积: 72.28 Å^2