[1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 448179
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(Cc3c(C)cccc3)(CO)CCC2)cn(nc1)CC
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-23-13-18(12-21-23)19(25)22-10-6-9-20(14-22,15-24)11-17-8-5-4-7-16(17)2/h4-5,7-8,12-13,24H,3,6,9-11,14-15H2,1-2H3
• InChIKey: NXQGVTNYCIPHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-ethylpyrazole-4-carbonyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.460256
• LogD (pH = 7.4): 2.4602687
• Log P: 2.460269
• 摩尔折射率: 111.1054 cm^3
• 极化性: 37.71628 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: 1.88
• LOG S: -4.15
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4