N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 441918
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(NC(=O)N2CC(OCc3ncccc3)CCC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C19H27N5O2/c1-3-10-24-18(12-15(2)22-24)21-19(25)23-11-6-8-17(13-23)26-14-16-7-4-5-9-20-16/h4-5,7,9,12,17H,3,6,8,10-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: VOSNUXOXGOMRDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.22116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8507973
• LogD (pH = 7.4): 1.8593651
• Log P: 1.859476
• 摩尔折射率: 111.6001 cm^3
• 极化性: 38.234455 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.98
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6