1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 729028
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c(nns1)C
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C20H27N5OS/c1-15-6-3-4-8-18(15)24-12-10-23(11-13-24)17-7-5-9-25(14-17)20(26)19-16(2)21-22-27-19/h3-4,6,8,17H,5,7,9-14H2,1-2H3
• InChIKey: JJQGANCYICPSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.57178
• LogD (pH = 7.4): 2.7686853
• Log P: 2.8596556
• 摩尔折射率: 110.4235 cm^3
• 极化性: 41.021317 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3