1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane

• ChemBase编号: 314566
• 分子式: C17H31N5S
• 平均质量: 337.52654
• 单一同位素质量: 337.23001702
• SMILES: n1(c(nnc1SCCN1CCCCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCCC2)nnc1CC1CCNCC1
• InChI: InChI=1S/C17H31N5S/c1-21-16(14-15-6-8-18-9-7-15)19-20-17(21)23-13-12-22-10-4-2-3-5-11-22/h15,18H,2-14H2,1H3
• InChIKey: MUVKTXRRSTZOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane
• IUPAC传统名: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethyl)azepane
• 别名: 1-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4446297
• LogD (pH = 7.4): -2.3268344
• Log P: 1.8996054
• 摩尔折射率: 100.7706 cm^3
• 极化性: 38.393795 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 1.84
• LOG S: -2.23
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6