5-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 618697
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-20(2)12-18(25)9-6-10-21(13-18)17(24)15-11-16(23)22(19-15)14-7-4-3-5-8-14/h3-5,7-8,11,19,25H,6,9-10,12-13H2,1-2H3
• InChIKey: SHOXTTCSYCXLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• 别名: 5-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}carbonyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.00946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6828754
• LogD (pH = 7.4): -1.5491161
• Log P: -1.5611577
• 摩尔折射率: 106.649 cm^3
• 极化性: 36.428112 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.81
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 4