1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 601814
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccc(cc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)21-20(27)18-12-25(23-22-18)16-8-10-24(11-9-16)19(26)13-28-17-6-4-15(3)5-7-17/h4-7,12,14,16H,8-11,13H2,1-3H3,(H,21,27)
• InChIKey: OXMTWRPQKQBXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5378048
• LogD (pH = 7.4): 1.5377913
• Log P: 1.5378051
• 摩尔折射率: 116.8145 cm^3
• 极化性: 40.0697 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5