2-(phenylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 710998
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CSc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-26-17-7-3-1-4-8-17)23-13-10-16(11-14-23)20-22-21-18-9-5-2-6-12-24(18)20/h1,3-4,7-8,16H,2,5-6,9-15H2
• InChIKey: LKPBDJJVJOWIKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(phenylsulfanyl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(phenylthio)acetyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.84804
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1847453
• LogD (pH = 7.4): 2.185242
• Log P: 2.1852481
• 摩尔折射率: 107.5073 cm^3
• 极化性: 40.592335 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32