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

• ChemBase编号: 350305
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C22H34N6/c1-18-5-4-6-19(15-18)16-27-9-7-20(8-10-27)22-24-23-21(26(22)3)17-28-13-11-25(2)12-14-28/h4-6,15,20H,7-14,16-17H2,1-3H3
• InChIKey: XANJNELYOXGEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6205304
• LogD (pH = 7.4): -0.23541793
• Log P: 1.827268
• 摩尔折射率: 117.8663 cm^3
• 极化性: 44.53421 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: 1.78
• LOG S: -2.5
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5