N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

• ChemBase编号: 432799
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)OCc1ccccc1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-25(22-9-5-2-6-10-22)11-12-26(33)29-23-17-28-31(18-23)19-27(34)30-15-13-24(14-16-30)35-20-21-7-3-1-4-8-21/h1-10,17-18,24H,11-16,19-20H2,(H,29,33)
• InChIKey: PSLJEBHAGZPLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-(1-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0219529
• LogD (pH = 7.4): 2.021954
• Log P: 2.02197
• 摩尔折射率: 145.3231 cm^3
• 极化性: 50.848454 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.64
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 10