1-(carbamoylmethyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 844278
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1n(cc(c1)CCCN(C(=O)C1CCN(CC(=O)N)CC1)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H27N5O2/c1-19(7-3-4-13-10-18-20(2)11-13)16(23)14-5-8-21(9-6-14)12-15(17)22/h10-11,14H,3-9,12H2,1-2H3,(H2,17,22)
• InChIKey: FEAYHYZBFBWXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.122967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2705784
• LogD (pH = 7.4): -0.7639298
• Log P: -0.53970665
• 摩尔折射率: 100.7644 cm^3
• 极化性: 34.229435 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.09
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7