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

• ChemBase编号: 386604
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C20H28N4O3S/c1-23-18(21-22-20(23)28-13-12-26-2)16-8-10-24(11-9-16)14-15-4-6-17(7-5-15)19(25)27-3/h4-7,16H,8-14H2,1-3H3
• InChIKey: RGYYLRBSTDPPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27967095
• LogD (pH = 7.4): 1.4905796
• Log P: 2.461447
• 摩尔折射率: 114.4095 cm^3
• 极化性: 43.102455 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7