1-(2-methyloxolane-2-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 449779
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)C2(OCCC2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)C1(C)CCCO1)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H27N3O4/c1-13(2)14-5-9-21(19-14)18(16(23)24)7-10-20(11-8-18)15(22)17(3)6-4-12-25-17/h5,9,13H,4,6-8,10-12H2,1-3H3,(H,23,24)
• InChIKey: FCQOXYFXVWPVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyloxolane-2-carbonyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-(2-methyloxolane-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9571548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03228566
• LogD (pH = 7.4): -1.5869123
• Log P: 1.4309875
• 摩尔折射率: 103.054 cm^3
• 极化性: 35.69696 Å^3
• 极化表面积: 84.66 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: 1.44
• LOG S: -2.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4