({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 565119
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3scnc3cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C19H24N6OS/c1-23(2)11-17-21-22-18(24(17)3)13-6-8-25(9-7-13)19(26)14-4-5-15-16(10-14)27-12-20-15/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: PMVOZDKHPWLVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07541757
• LogD (pH = 7.4): 0.91220844
• Log P: 0.9635487
• 摩尔折射率: 108.1748 cm^3
• 极化性: 41.279713 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4