1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 578793
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N4OS/c1-13-14(2)18-21(15(13)3)12-17(22)20-6-4-16(5-7-20)19-8-10-23-11-9-19/h16H,4-12H2,1-3H3
• InChIKey: XRFXCGVSTVUZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(thiomorpholin-4-yl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 4-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2115548
• LogD (pH = 7.4): -0.48039433
• Log P: 0.75181645
• 摩尔折射率: 108.2552 cm^3
• 极化性: 37.02149 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3