1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol

• ChemBase编号: 443004
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O/c1-19-8-10-23(16-20(19)2)26-24(17-27-28-26)18-29-14-12-22(13-15-29)25(30)11-9-21-6-4-3-5-7-21/h3-8,10,16-17,22,25,30H,9,11-15,18H2,1-2H3,(H,27,28)
• InChIKey: IVPAXMNMTHDCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• IUPAC传统名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-phenylpropan-1-ol
• 别名: 1-(1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-3-phenyl-1-propanol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.370235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5029395
• LogD (pH = 7.4): 4.1865563
• Log P: 5.5748754
• 摩尔折射率: 125.3158 cm^3
• 极化性: 49.205982 Å^3
• 极化表面积: 52.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.39
• 极化表面积: 52.15 Å^2