N,1-dimethyl-N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 838780
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1cc2ccccc2oc1=O)Cc1ccccc1)C
• InChI: InChI=1S/C29H30N4O4/c1-31-15-14-24(30-31)28(35)32(2)25(18-20-8-4-3-5-9-20)21-12-16-33(17-13-21)27(34)23-19-22-10-6-7-11-26(22)37-29(23)36/h3-11,14-15,19,21,25H,12-13,16-18H2,1-2H3
• InChIKey: MTAMOEHZGJXDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{1-[1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{1-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(1-{1-[(2-oxo-2H-chromen-3-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.466098
• LogD (pH = 7.4): 3.4660997
• Log P: 3.4660997
• 摩尔折射率: 152.0185 cm^3
• 极化性: 53.35787 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -5.28
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 6