1-methyl-4-({4-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

• ChemBase编号: 384744
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C20H29N7O/c1-24-11-13-26(14-12-24)15-18-22-23-19(25(18)2)16-6-9-27(10-7-16)20(28)17-5-3-4-8-21-17/h3-5,8,16H,6-7,9-15H2,1-2H3
• InChIKey: QZQILRJIYFIXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(pyridin-2-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.452411
• LogD (pH = 7.4): -0.7183198
• Log P: -0.16137977
• 摩尔折射率: 110.6253 cm^3
• 极化性: 41.41599 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.55
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4