N,1-dimethyl-N-{1-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 589322
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c2c(oc1)CCCC2=O)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)c1coc2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O4/c1-30-14-13-22(29-30)28(35)31(2)23(17-19-7-4-3-5-8-19)20-11-15-32(16-12-20)27(34)21-18-36-25-10-6-9-24(33)26(21)25/h3-5,7-8,13-14,18,20,23H,6,9-12,15-17H2,1-2H3
• InChIKey: IUOQHYRPXXXUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{1-[1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{1-[1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-4-yl]-2-phenylethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(1-{1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038285
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9385424
• LogD (pH = 7.4): 2.9385438
• Log P: 2.9385438
• 摩尔折射率: 148.5234 cm^3
• 极化性: 51.352192 Å^3
• 极化表面积: 88.65 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: 1.64
• LOG S: -4.87
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 6