1-[(3-chlorophenyl)methyl]-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 439180
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C19H24ClN5O2/c20-16-4-1-3-15(11-16)12-23-6-8-24(9-7-23)19(26)18-14-25(22-21-18)13-17-5-2-10-27-17/h1,3-4,11,14,17H,2,5-10,12-13H2
• InChIKey: FAGBMQYANIEHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(3-chlorobenzyl)-4-{[1-(tetrahydro-2-furanylmethyl)-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: 0
• LogD (pH = 5.5): 1.7875227
• LogD (pH = 7.4): 2.286204
• Log P: 2.298299
• 摩尔折射率: 115.5404 cm^3
• 极化性: 39.701233 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5