4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 448635
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-18-23(25(30)28(26(18)2)21-11-5-4-6-12-21)17-27-14-8-10-20(16-27)24(29)19-9-7-13-22(15-19)31-3/h4-7,9,11-13,15,20H,8,10,14,16-17H2,1-3H3
• InChIKey: YBTOGCMWWUFSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(3-methoxybenzoyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 16.349606
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29802904
• LogD (pH = 7.4): 2.0705504
• Log P: 2.8680837
• 摩尔折射率: 122.7836 cm^3
• 极化性: 46.748173 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.16
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 5