1-methyl-4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase编号: 611243
• 分子式: C18H29N5S
• 平均质量: 347.52136
• 单一同位素质量: 347.21436695
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCc1c(ncs1)C)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1scnc1C)C(C)C
• InChI: InChI=1S/C18H29N5S/c1-13(2)23-18(6-5-16-14(3)19-12-24-16)20-17(21-23)11-15-7-9-22(4)10-8-15/h12-13,15H,5-11H2,1-4H3
• InChIKey: CIAWSYFVWOKYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-({1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({1-isopropyl-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2979734
• LogD (pH = 7.4): 1.3880374
• Log P: 2.9241252
• 摩尔折射率: 111.7303 cm^3
• 极化性: 37.958874 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.26
• LOG S: -2.66
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6