3-methyl-1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol

• ChemBase编号: 720218
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(n(n1)C)c1ccccc1)CC(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)13-20(25)17-9-11-24(12-10-17)21(26)18-14-19(23(3)22-18)16-7-5-4-6-8-16/h4-8,14-15,17,20,25H,9-13H2,1-3H3
• InChIKey: ANTFZORUONCAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• IUPAC传统名: 3-methyl-1-[1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidin-4-yl]butan-1-ol
• 别名: 3-methyl-1-{1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1015193
• LogD (pH = 7.4): 3.1015205
• Log P: 3.1015205
• 摩尔折射率: 115.1096 cm^3
• 极化性: 40.99553 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5