1-(4-methyl-1,3-thiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 547729
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2nc(cs2)C)CC1
• Canonical SMILES: Cc1csc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H23N5S/c1-12-11-22-16(17-12)20-9-6-13(7-10-20)15-19-18-14-5-3-2-4-8-21(14)15/h11,13H,2-10H2,1H3
• InChIKey: DOMSGMVBLTYUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,3-thiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(4-methyl-1,3-thiazol-2-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3289943
• LogD (pH = 7.4): 2.3323855
• Log P: 2.332429
• 摩尔折射率: 90.6024 cm^3
• 极化性: 33.264023 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -5.92
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2