1-[(3-methylphenyl)methyl]-4-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 339194
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C22H32N6O/c1-18-5-4-6-19(15-18)16-26-11-13-27(14-12-26)22(29)21-17-28(25-24-21)10-8-20-7-2-3-9-23-20/h4-6,15,17,20,23H,2-3,7-14,16H2,1H3
• InChIKey: BJRKEUYNFKTFAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1498442
• LogD (pH = 7.4): -0.5184516
• Log P: 2.3947763
• 摩尔折射率: 126.9241 cm^3
• 极化性: 44.072548 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.7
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6