3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 406925
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nccs2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccs1)CN1CCCCC1
• InChI: InChI=1S/C17H26N6S/c1-21-15(13-22-8-3-2-4-9-22)19-20-16(21)14-6-5-10-23(12-14)17-18-7-11-24-17/h7,11,14H,2-6,8-10,12-13H2,1H3
• InChIKey: KRDOMJOXNCDOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5178989
• LogD (pH = 7.4): 1.8503803
• Log P: 1.9826906
• 摩尔折射率: 99.3306 cm^3
• 极化性: 36.785934 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.02
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4