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

• ChemBase编号: 782156
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-15-5-6-16(25-15)13-21-11-8-19(9-12-21,18(23)24)22-10-7-17(20-22)14(2)3/h5-7,10,14H,4,8-9,11-13H2,1-3H3,(H,23,24)
• InChIKey: QCNMJBDDIVGSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7228675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2835042
• LogD (pH = 7.4): 0.26514044
• Log P: 0.28694177
• 摩尔折射率: 107.007 cm^3
• 极化性: 36.8555 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.68
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6