methyl 4-{4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 408551
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C20H25N5O4/c1-28-20(27)15-4-6-16(7-5-15)23-8-10-24(11-9-23)19(26)18-14-25(22-21-18)13-17-3-2-12-29-17/h4-7,14,17H,2-3,8-13H2,1H3
• InChIKey: DUHZXJFLXBEWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.864346
• LogD (pH = 7.4): 1.8643781
• Log P: 1.8643786
• 摩尔折射率: 118.6468 cm^3
• 极化性: 40.066166 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.8
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5