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

• ChemBase编号: 530903
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H32N6/c1-21-9-11-24(12-10-21)14-17-19-20-18(22(17)2)16-5-7-23(8-6-16)13-15-3-4-15/h15-16H,3-14H2,1-2H3
• InChIKey: SJIRAMSCXSHWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(cyclopropylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(cyclopropylmethyl)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): -5.2330394
• LogD (pH = 7.4): -2.0061076
• Log P: 0.36995083
• 摩尔折射率: 100.1545 cm^3
• 极化性: 37.96084 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: 0.79
• LOG S: -1.29
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5