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

• ChemBase编号: 540962
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccccc1C)CC
• InChI: InChI=1S/C21H29N5O2/c1-4-24(5-2)21(28)19-15-26(23-22-19)18-10-12-25(13-11-18)20(27)14-17-9-7-6-8-16(17)3/h6-9,15,18H,4-5,10-14H2,1-3H3
• InChIKey: ABVQKEOFGAUENS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0191503
• LogD (pH = 7.4): 2.0191503
• Log P: 2.0191503
• 摩尔折射率: 120.8008 cm^3
• 极化性: 41.206326 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4