4-(oxan-4-yl)-N-(trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

• ChemBase编号: 600647
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-15(13(2)19(3)18-12)17-16(22)21-8-6-20(7-9-21)14-4-10-23-11-5-14/h14H,4-11H2,1-3H3,(H,17,22)
• InChIKey: NIJLLLKQHJSSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(oxan-4-yl)-N-(trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(oxan-4-yl)-N-(trimethylpyrazol-4-yl)piperazine-1-carboxamide
• 别名: 4-(tetrahydro-2H-pyran-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.303019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3448725
• LogD (pH = 7.4): -0.62367696
• Log P: -0.10813999
• 摩尔折射率: 102.5613 cm^3
• 极化性: 33.959717 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.22
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2