1-(carbamoylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 603700
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-10(15-11(2)19-20(4)12(15)3)18-16(23)13-5-7-21(8-6-13)9-14(17)22/h10,13H,5-9H2,1-4H3,(H2,17,22)(H,18,23)
• InChIKey: LVCQALNRMJWMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.267045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5870092
• LogD (pH = 7.4): -1.0206157
• Log P: -0.74910605
• 摩尔折射率: 100.6717 cm^3
• 极化性: 34.07208 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.21
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5