3-[(dimethylamino)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 563163
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-20(2)13-18(24)9-5-11-21(14-18)17(23)15-7-3-4-8-16(15)22-12-6-10-19-22/h3-4,6-8,10,12,24H,5,9,11,13-14H2,1-2H3
• InChIKey: KWHHRVLBAUCAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.122159
• LogD (pH = 7.4): -0.5251185
• Log P: 1.0749325
• 摩尔折射率: 94.7037 cm^3
• 极化性: 36.390575 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4