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

• ChemBase编号: 522916
• 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(c(c2)C)C)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)Cc1oc(c(c1)C)C)C(=O)O)C
• InChI: InChI=1S/C19H27N3O3/c1-13(2)17-5-8-22(20-17)19(18(23)24)6-9-21(10-7-19)12-16-11-14(3)15(4)25-16/h5,8,11,13H,6-7,9-10,12H2,1-4H3,(H,23,24)
• InChIKey: HZSBMIRHUYYUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6701362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27335852
• LogD (pH = 7.4): 0.26087645
• Log P: 0.27652377
• 摩尔折射率: 107.5242 cm^3
• 极化性: 36.77923 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.62
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5