1-(oxolan-2-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine

• ChemBase编号: 320341
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H24N6O2/c25-18(16-5-3-15(4-6-16)12-24-14-19-20-21-24)23-9-7-22(8-10-23)13-17-2-1-11-26-17/h3-6,14,17H,1-2,7-13H2
• InChIKey: RCQIQAOYZNRSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazine
• 别名: 1-(tetrahydrofuran-2-ylmethyl)-4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7740428
• LogD (pH = 7.4): 0.52124536
• Log P: 0.64088583
• 摩尔折射率: 111.3238 cm^3
• 极化性: 36.945812 Å^3
• 极化表面积: 76.38 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: 1.07
• LOG S: -2.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5