4-(2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 475280
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(CC2)CCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C18H25N7O2/c26-18(16-4-2-1-3-15(16)17-19-21-22-20-17)25-9-7-23(8-10-25)5-6-24-11-13-27-14-12-24/h1-4H,5-14H2,(H,19,20,21,22)
• InChIKey: ZPJICRGAQKTXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[2-(1H-tetrazol-5-yl)benzoyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 3.5152109
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8112785
• LogD (pH = 7.4): -1.5789446
• Log P: -1.7823136
• 摩尔折射率: 115.4357 cm^3
• 极化性: 39.22209 Å^3
• 极化表面积: 90.48 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: 7
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.35
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5