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

• ChemBase编号: 365900
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCCC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H34N6/c1-22-11-13-24(14-12-22)15-18-20-21-19(23(18)2)16-7-9-25(10-8-16)17-5-3-4-6-17/h16-17H,3-15H2,1-2H3
• InChIKey: NRENNTFXSYGEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-cyclopentylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-cyclopentylpiperidin-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): -4.74273
• LogD (pH = 7.4): -1.6858037
• Log P: 0.9440754
• 摩尔折射率: 104.6257 cm^3
• 极化性: 39.80354 Å^3
• 极化表面积: 40.43 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: 1.39
• LOG S: -1.91
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4