1-[(2-fluorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 368995
• 分子式: C17H21FN6O2S
• 平均质量: 392.4510432
• 单一同位素质量: 392.14307316
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCSc1nnnn1C
• InChI: InChI=1S/C17H21FN6O2S/c1-23-17(20-21-22-23)27-9-8-19-16(26)13-6-7-15(25)24(11-13)10-12-4-2-3-5-14(12)18/h2-5,13H,6-11H2,1H3,(H,19,26)
• InChIKey: RWPCGHOBCQMIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.565992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9851643
• LogD (pH = 7.4): 0.98516434
• Log P: 0.9851644
• 摩尔折射率: 113.3904 cm^3
• 极化性: 37.868763 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.42
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7