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

• ChemBase编号: 613886
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)C1CCCN(C1)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-20-26(28(33)31(29(20)2)23-13-4-3-5-14-23)19-30-17-9-12-22(18-30)27(32)25-16-8-11-21-10-6-7-15-24(21)25/h3-8,10-11,13-16,22H,9,12,17-19H2,1-2H3
• InChIKey: FDHPJHOTEVPZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2152697
• LogD (pH = 7.4): 2.9792175
• Log P: 4.0152316
• 摩尔折射率: 132.7706 cm^3
• 极化性: 51.79275 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.37
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 5