2,2-dimethyl-N-(1-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 716026
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCN1CCCCO1
• InChI: InChI=1S/C20H33N5O3/c1-20(2,3)19(27)22-17-6-10-21-25(17)16-7-12-23(13-8-16)18(26)9-14-24-11-4-5-15-28-24/h6,10,16H,4-5,7-9,11-15H2,1-3H3,(H,22,27)
• InChIKey: LIBYIAGEZQLYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9280211
• LogD (pH = 7.4): 0.9287087
• Log P: 0.92871785
• 摩尔折射率: 119.124 cm^3
• 极化性: 41.638172 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6