N-(3-hydroxypropyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 759710
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2CC(C(=O)NCCCO)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)C(=O)NCCCO
• InChI: InChI=1S/C17H28N4O3/c1-3-8-21-13(2)15(11-19-21)17(24)20-9-4-6-14(12-20)16(23)18-7-5-10-22/h11,14,22H,3-10,12H2,1-2H3,(H,18,23)
• InChIKey: FEMRTGCGYWOAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.214103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2064448
• LogD (pH = 7.4): -0.2064013
• Log P: -0.20640074
• 摩尔折射率: 104.36 cm^3
• 极化性: 34.9044 Å^3
• 极化表面积: 87.46 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: 2
• Log P: -0.67
• LOG S: -2.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7