4-oxo-N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-4-phenylbutanamide

• ChemBase编号: 385314
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Oc1cccnc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C25H27N5O4/c31-23(19-5-2-1-3-6-19)8-9-24(32)28-20-15-27-30(17-20)18-25(33)29-13-10-21(11-14-29)34-22-7-4-12-26-16-22/h1-7,12,15-17,21H,8-11,13-14,18H2,(H,28,32)
• InChIKey: YKVMYXWITOYFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}-1H-pyrazol-4-yl)-4-phenylbutanamide
• IUPAC传统名: 4-oxo-N-(1-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}pyrazol-4-yl)-4-phenylbutanamide
• 别名: 4-oxo-N-(1-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-1H-pyrazol-4-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70259124
• LogD (pH = 7.4): 0.769886
• Log P: 0.77084965
• 摩尔折射率: 138.0623 cm^3
• 极化性: 48.117912 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.68
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 9