{4-benzyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}methanol

• ChemBase编号: 425107
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(Cc3ccccc3)(CC2)CO)cc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-19-16-20(2)28(26-19)23-10-8-22(9-11-23)24(30)27-14-12-25(18-29,13-15-27)17-21-6-4-3-5-7-21/h3-11,16,29H,12-15,17-18H2,1-2H3
• InChIKey: ZDRAGGKZUHQBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-benzyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-benzyl-1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}methanol
• 别名: {4-benzyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4217074
• LogD (pH = 7.4): 3.4230056
• Log P: 3.423022
• 摩尔折射率: 120.6691 cm^3
• 极化性: 46.070805 Å^3
• 极化表面积: 58.36 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: 3.34
• LOG S: -6.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5