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

• ChemBase编号: 395960
• 分子式: C21H38N6
• 平均质量: 374.56662
• 单一同位素质量: 374.31579525
• SMILES: n1(c(nnc1C1CCN(CC2CCCCC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C21H38N6/c1-24-12-14-27(15-13-24)17-20-22-23-21(25(20)2)19-8-10-26(11-9-19)16-18-6-4-3-5-7-18/h18-19H,3-17H2,1-2H3
• InChIKey: CEBOLSHVRYWUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclohexylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(cyclohexylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(cyclohexylmethyl)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): -4.036286
• LogD (pH = 7.4): -1.1733834
• Log P: 1.7036568
• 摩尔折射率: 113.9575 cm^3
• 极化性: 43.489952 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: 2.48
• LOG S: -3.04
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5