2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase编号: 483367
• 分子式: C17H22FN7O2
• 平均质量: 375.4006832
• 单一同位素质量: 375.1819012
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCc1nnn[nH]1
• InChI: InChI=1S/C17H22FN7O2/c18-13-4-1-3-12(9-13)11-25-8-7-20-17(27)14(25)10-16(26)19-6-2-5-15-21-23-24-22-15/h1,3-4,9,14H,2,5-8,10-11H2,(H,19,26)(H,20,27)(H,21,22,23,24)
• InChIKey: PAZQZTDZECEXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-tetrazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 5.1079745
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4576949
• LogD (pH = 7.4): -1.8910254
• Log P: -1.4529536
• 摩尔折射率: 98.5544 cm^3
• 极化性: 36.39501 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.2
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8