1-(1-ethylpiperidine-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 835429
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)C2N(CC)CCCC2)CC1
• Canonical SMILES: CCN1CCCCC1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-20-9-5-4-6-15(20)16(23)21-10-7-18(8-11-21,17(24)25)22-13-14(2)12-19-22/h12-13,15H,3-11H2,1-2H3,(H,24,25)
• InChIKey: JOQIBKZLDCZFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidine-2-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethylpiperidine-2-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethylpiperidin-2-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5408292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.545975
• LogD (pH = 7.4): -1.5907393
• Log P: -1.5447134
• 摩尔折射率: 105.9142 cm^3
• 极化性: 36.50471 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4