1-(carbamoylmethyl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 358290
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)CC(=O)N)Cc1cnn(c1)C
• InChI: InChI=1S/C16H27N5O3/c1-19-9-13(8-18-19)10-21(6-7-24-2)16(23)14-4-3-5-20(11-14)12-15(17)22/h8-9,14H,3-7,10-12H2,1-2H3,(H2,17,22)
• InChIKey: SKQXJLREHKWLIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.790157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1354277
• LogD (pH = 7.4): -1.5065454
• Log P: -1.1640046
• 摩尔折射率: 102.2979 cm^3
• 极化性: 34.947563 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.65
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8