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

• ChemBase编号: 672135
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1(c(nnc1C1CCN(CC2CCCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C20H36N6/c1-23-11-13-26(14-12-23)16-19-21-22-20(24(19)2)18-7-9-25(10-8-18)15-17-5-3-4-6-17/h17-18H,3-16H2,1-2H3
• InChIKey: OPWXKXABOLITJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(cyclopentylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(cyclopentylmethyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.470281
• LogD (pH = 7.4): -1.5589279
• Log P: 1.2590882
• 摩尔折射率: 109.3565 cm^3
• 极化性: 41.64659 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.46
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5