N-{1-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 555495
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=CC(=O)CC(O3)(C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O4/c1-27(2)18-21(32)17-24(35-27)26(34)31-14-10-20(11-15-31)23(16-19-8-6-5-7-9-19)30(4)25(33)22-12-13-29(3)28-22/h5-9,12-13,17,20,23H,10-11,14-16,18H2,1-4H3
• InChIKey: XBFRATPYBPBHGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.373306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6138692
• LogD (pH = 7.4): 2.6138713
• Log P: 2.6138713
• 摩尔折射率: 146.4696 cm^3
• 极化性: 51.08945 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: 2.31
• LOG S: -4.73
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6