1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5,5-diphenylpiperidin-2-one

• ChemBase编号: 846375
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(n(nnn1)C)SCCN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(CN1CCSc1nnnn1C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N5OS/c1-25-20(22-23-24-25)28-15-14-26-16-21(13-12-19(26)27,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3
• InChIKey: GVNUFVMTNJGODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5,5-diphenylpiperidin-2-one
• 别名: 1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3331854
• LogD (pH = 7.4): 3.3331854
• Log P: 3.3331854
• 摩尔折射率: 135.3107 cm^3
• 极化性: 42.78351 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.58
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6