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

• ChemBase编号: 599754
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-22(23(29)27(24(18)2)20-7-4-3-5-8-20)16-25-12-6-9-21(15-25)26-13-10-19(17-28)11-14-26/h3-5,7-8,19,21,28H,6,9-17H2,1-2H3
• InChIKey: RPNRJNXRSSYZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4642015
• LogD (pH = 7.4): -0.9799278
• Log P: 1.3053671
• 摩尔折射率: 118.048 cm^3
• 极化性: 45.210476 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.34
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 5