2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 633244
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C18H26N6OS/c1-14-7-9-23(10-8-14)12-17-20-21-22-24(17)13-18(25)19-11-15-3-5-16(26-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,19,25)
• InChIKey: LIXPUHMCAOITEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• 别名: 2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[4-(methylthio)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.871682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80264074
• LogD (pH = 7.4): 1.7107891
• Log P: 1.7520672
• 摩尔折射率: 118.2699 cm^3
• 极化性: 40.29266 Å^3
• 极化表面积: 75.94 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: 2.51
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6