4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid

• ChemBase编号: 564663
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)(C(=O)O)n1ncc(c1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14-12-20-22(13-14)19(18(23)24)7-10-21(11-8-19)9-6-15(2)17-5-4-16(3)25-17/h4-5,12-13,15H,6-11H2,1-3H3,(H,23,24)
• InChIKey: GJHNRDVDECGSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(5-methylfuran-2-yl)butyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(5-methyl-2-furyl)butyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Log P: -0.15745474
• 摩尔折射率: 107.7129 cm^3
• 极化性: 36.786694 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.9125924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16464481
• LogD (pH = 7.4): -0.15995145

Provided by Chembridge

• Log P: 3.41
• LOG S: -6.7
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1