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

• ChemBase编号: 658485
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2cc(ccc2)C)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-15-5-3-6-16(11-15)12-19(26)24-9-4-7-17(13-24)25-14-18(22-23-25)20(27)21-8-10-28-2/h3,5-6,11,14,17H,4,7-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: WPPOJZNIRDCBOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.44

JChem

• 摩尔折射率: 117.2296 cm^3
• 极化性: 40.083317 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4922854
• LogD (pH = 7.4): 1.4922662
• Log P: 1.4922858