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

• ChemBase编号: 473519
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)C(=O)N1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-13(2)14-3-6-21(18-14)17(15(22)23)4-7-19(8-5-17)16(24)20-9-11-25-12-10-20/h3,6,13H,4-5,7-12H2,1-2H3,(H,22,23)
• InChIKey: GIPXWUQSVBJVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.921097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98603594
• LogD (pH = 7.4): -2.5881484
• Log P: 0.44491214
• 摩尔折射率: 102.1456 cm^3
• 极化性: 35.02388 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.73
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3