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

• ChemBase编号: 442339
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C19H25N5O3/c1-26-16-5-2-4-15(12-16)22-7-9-23(10-8-22)19(25)18-14-24(21-20-18)13-17-6-3-11-27-17/h2,4-5,12,14,17H,3,6-11,13H2,1H3
• InChIKey: CPKULEGOBAAEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-(3-methoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7028964
• LogD (pH = 7.4): 1.7032261
• Log P: 1.7032304
• 摩尔折射率: 113.0847 cm^3
• 极化性: 38.131386 Å^3
• 极化表面积: 72.72 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: 0.16
• LOG S: -3.14
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4