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

• ChemBase编号: 847057
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H29N7/c1-23-11-13-25(14-12-23)15-18-21-22-19(24(18)2)16-5-9-26(10-6-16)17-3-7-20-8-4-17/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: KNHAAPAQSMBQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(pyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(pyridin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-{[4-methyl-5-(1-pyridin-4-ylpiperidin-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): -3.033655
• LogD (pH = 7.4): -1.1522913
• Log P: 0.26282135
• 摩尔折射率: 106.5541 cm^3
• 极化性: 39.627327 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.38
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4