1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 430602
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1(C(=O)O)(CN(Cc2[nH]nc(c2)CC)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1[nH]nc(c1)CC)C(=O)O
• InChI: InChI=1S/C16H27N3O3/c1-3-13-10-14(18-17-13)11-19-8-4-6-16(12-19,15(20)21)7-5-9-22-2/h10H,3-9,11-12H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: NKWCPTHKDZFWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3882992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87647325
• LogD (pH = 7.4): -0.9009439
• Log P: -0.87531435
• 摩尔折射率: 85.9948 cm^3
• 极化性: 33.013668 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.34
• LOG S: -4.67
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8