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

• ChemBase编号: 589806
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2C(CO)CCCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H23N3O4/c1-24-16-7-2-3-8-17(16)25-12-13-10-15(20-19-13)18(23)21-9-5-4-6-14(21)11-22/h2-3,7-8,10,14,22H,4-6,9,11-12H2,1H3,(H,19,20)
• InChIKey: XNJYTWVTPZYPLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5104231
• LogD (pH = 7.4): 1.5095457
• Log P: 1.5104355
• 摩尔折射率: 93.7662 cm^3
• 极化性: 35.585434 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: 1.52
• LOG S: -3.89
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5