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

• ChemBase编号: 480479
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C23H30N6O2/c1-3-27(4-2)23(31)21-16-29(26-25-21)18-11-13-28(14-12-18)22(30)10-9-17-15-24-20-8-6-5-7-19(17)20/h5-8,15-16,18,24H,3-4,9-14H2,1-2H3
• InChIKey: GAHLZTKBEFYCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0490594
• LogD (pH = 7.4): 2.0490596
• Log P: 2.0490596
• 摩尔折射率: 131.4471 cm^3
• 极化性: 46.473255 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.24
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5