N-(1-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 623450
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)NCC)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CCNC(=O)C(N1CCC(CC1)n1nccc1NC(=O)CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-5-19-18(25)14(4)22-10-7-15(8-11-22)23-16(6-9-20-23)21-17(24)12-13(2)3/h6,9,13-15H,5,7-8,10-12H2,1-4H3,(H,19,25)(H,21,24)
• InChIKey: UEKUWZHIYIMIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[2-(ethylamino)-1-methyl-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.51347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1410547
• LogD (pH = 7.4): 0.55417484
• Log P: 1.0073259
• 摩尔折射率: 110.3513 cm^3
• 极化性: 37.895523 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7