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

• ChemBase编号: 718947
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: n1(c(nnc1SCCCCC(=O)OC)CC1CCNCC1)C
• Canonical SMILES: COC(=O)CCCCSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C15H26N4O2S/c1-19-13(11-12-6-8-16-9-7-12)17-18-15(19)22-10-4-3-5-14(20)21-2/h12,16H,3-11H2,1-2H3
• InChIKey: YTIBWUYDERLGDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8958457
• LogD (pH = 7.4): -1.4385115
• Log P: 1.3360535
• 摩尔折射率: 90.7636 cm^3
• 极化性: 34.69602 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.12
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9