1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 747378
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCC(CC1)C(O)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCC(CC1)C(O)C
• InChI: InChI=1S/C19H25N3O4/c1-13(23)14-7-9-22(10-8-14)19(24)16-11-15(20-21-16)12-26-18-6-4-3-5-17(18)25-2/h3-6,11,13-14,23H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: NKLJRRDINPNNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethanol
• 别名: 1-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 10.084056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4856274
• LogD (pH = 7.4): 1.4847636
• Log P: 1.4856397
• 摩尔折射率: 98.6228 cm^3
• 极化性: 37.41976 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.04
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 6