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

• ChemBase编号: 633595
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C18H24N6O3S/c1-23-18(20-21-22-23)28-10-9-19-17(26)14-7-8-16(25)24(12-14)11-13-5-3-4-6-15(13)27-2/h3-6,14H,7-12H2,1-2H3,(H,19,26)
• InChIKey: DZINQCPGOUASOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.684791
• LogD (pH = 7.4): 0.6847912
• Log P: 0.6847912
• 摩尔折射率: 119.6372 cm^3
• 极化性: 40.67392 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.2
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7