{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol

• ChemBase编号: 725441
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(cn(nc1)C)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H27N3O/c1-25-17-19(16-24-25)18-26-14-12-22(13-15-26)23(27,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,16-17,22,27H,12-15,18H2,1H3
• InChIKey: MLMZYFDZTDQSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol
• IUPAC传统名: {1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}diphenylmethanol
• 别名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91696316
• LogD (pH = 7.4): 2.6843615
• Log P: 3.4149253
• 摩尔折射率: 121.0324 cm^3
• 极化性: 42.41041 Å^3
• 极化表面积: 41.29 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: 3.01
• LOG S: -3.4
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5