1-(4-chlorophenyl)-5-methyl-4-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperazin-2-one

• ChemBase编号: 535688
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)CCCn1nnnc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H19ClN6O2/c1-12-9-23(14-6-4-13(17)5-7-14)16(25)10-22(12)15(24)3-2-8-21-11-18-19-20-21/h4-7,11-12H,2-3,8-10H2,1H3
• InChIKey: WVLGLHUGOSLXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[4-(1H-tetrazol-1-yl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.29117
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62222433
• LogD (pH = 7.4): 0.6222245
• Log P: 0.6222245
• 摩尔折射率: 105.4216 cm^3
• 极化性: 35.205303 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.13
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5