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

• ChemBase编号: 791994
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C22H33N3O2/c1-16(2)13-18-14-24(12-11-22(18,4)27)15-20-17(3)23(5)25(21(20)26)19-9-7-6-8-10-19/h6-10,16,18,27H,11-15H2,1-5H3/t18-,22+/m0/s1
• InChIKey: MKJKBZNWIRRFDT-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 14.708827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9793457
• LogD (pH = 7.4): 0.5288839
• Log P: 2.296614
• 摩尔折射率: 110.8049 cm^3
• 极化性: 42.57258 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 2.54
• LOG S: -4.08
• 极化表面积: 50.4 Å^2
• 可自由旋转的化学键: 5