4-{[5-({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 578801
• 分子式: C16H26N6OS
• 平均质量: 350.48224
• 单一同位素质量: 350.18888048
• SMILES: n1(c(nnc1SCc1n(cnc1)CCOC)CC1CCNCC1)C
• Canonical SMILES: COCCn1cncc1CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C16H26N6OS/c1-21-15(9-13-3-5-17-6-4-13)19-20-16(21)24-11-14-10-18-12-22(14)7-8-23-2/h10,12-13,17H,3-9,11H2,1-2H3
• InChIKey: PXRWKPFWLKZGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[5-({[3-(2-methoxyethyl)imidazol-4-yl]methyl}sulfanyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[5-({[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4242382
• LogD (pH = 7.4): -2.5204186
• Log P: 0.2887308
• 摩尔折射率: 99.3936 cm^3
• 极化性: 37.263573 Å^3
• 极化表面积: 69.79 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.46
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8