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

• ChemBase编号: 571058
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCCC2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCN1CCCCO1)Cc1ccccc1
• InChI: InChI=1S/C23H31N5O3/c29-22(18-19-6-2-1-3-7-19)25-21-8-12-24-28(21)20-9-14-26(15-10-20)23(30)11-16-27-13-4-5-17-31-27/h1-3,6-8,12,20H,4-5,9-11,13-18H2,(H,25,29)
• InChIKey: KPRFYAIHMRRYOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9628242
• LogD (pH = 7.4): 0.96351206
• Log P: 0.96352124
• 摩尔折射率: 130.1435 cm^3
• 极化性: 45.68998 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.46
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7