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

• ChemBase编号: 616521
• 分子式: C19H28FN7
• 平均质量: 373.4709232
• 单一同位素质量: 373.23902215
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C19H28FN7/c1-24-9-11-26(12-10-24)14-18-22-23-19(25(18)2)15-4-7-27(8-5-15)17-3-6-21-13-16(17)20/h3,6,13,15H,4-5,7-12,14H2,1-2H3
• InChIKey: MROIXCXZJUIYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(3-fluoropyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5873916
• LogD (pH = 7.4): -0.20363143
• Log P: 0.40552327
• 摩尔折射率: 106.7705 cm^3
• 极化性: 39.30446 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: 0.69
• LOG S: -1.5
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4