3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 660003
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)(N1CCC(NC(=O)CCn2nc(cc2)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C(=O)N1CCOCC1)CCn1ccc(n1)C
• InChI: InChI=1S/C17H27N5O3/c1-14-2-8-22(19-14)9-5-16(23)18-15-3-6-20(7-4-15)17(24)21-10-12-25-13-11-21/h2,8,15H,3-7,9-13H2,1H3,(H,18,23)
• InChIKey: VCKUBSLRALRLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.458865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.187863
• LogD (pH = 7.4): -1.1868014
• Log P: -1.1867878
• 摩尔折射率: 104.3227 cm^3
• 极化性: 35.691444 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.71
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4