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

• ChemBase编号: 632206
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1CNCC1)CC1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)CC1CCCCC1)C1CCNC1
• InChI: InChI=1S/C20H35N5/c1-24-11-8-16(9-12-24)13-19-22-20(18-7-10-21-14-18)25(23-19)15-17-5-3-2-4-6-17/h16-18,21H,2-15H2,1H3
• InChIKey: RDTVKFLZOOHVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8135147
• LogD (pH = 7.4): -1.6876844
• Log P: 2.76496
• 摩尔折射率: 114.9236 cm^3
• 极化性: 40.0317 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.21
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5