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

• ChemBase编号: 598741
• 分子式: C19H35N7
• 平均质量: 361.5281
• 单一同位素质量: 361.29539416
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C19H35N7/c1-23-11-13-25(14-12-23)15-18-21-22-19(24(18)2)16-5-9-26(10-6-16)17-3-7-20-8-4-17/h16-17,20H,3-15H2,1-2H3
• InChIKey: NYVVDQRGBBIFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({4-methyl-5-[1-(piperidin-4-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)piperazine
• 别名: 4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -8.445719
• LogD (pH = 7.4): -4.5204225
• Log P: -0.76686823
• 摩尔折射率: 108.3689 cm^3
• 极化性: 41.329826 Å^3
• 极化表面积: 52.46 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.91
• 极化表面积: 52.46 Å^2
• 可自由旋转的化学键: 4