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

• ChemBase编号: 417315
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: c1(nnn(c1)C1CN(C(=O)CCc2c[nH]c3c2cccc3)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H28N6O3/c1-31-12-10-23-22(30)20-15-28(26-25-20)17-5-4-11-27(14-17)21(29)9-8-16-13-24-19-7-3-2-6-18(16)19/h2-3,6-7,13,15,17,24H,4-5,8-12,14H2,1H3,(H,23,30)
• InChIKey: REKWNGZBIHDIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5221946
• LogD (pH = 7.4): 1.5221756
• Log P: 1.5221951
• 摩尔折射率: 127.8759 cm^3
• 极化性: 45.33401 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 1.26
• LOG S: -5.17
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7