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

• ChemBase编号: 336841
• 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)COc1cc(OC)ccc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O4/c1-24-15-6-4-7-16(10-15)25-12-13-9-17(20-19-13)18(23)21-8-3-2-5-14(21)11-22/h4,6-7,9-10,14,22H,2-3,5,8,11-12H2,1H3,(H,19,20)
• InChIKey: XJZJRXVOYDCHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.077336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5104231
• LogD (pH = 7.4): 1.5095458
• Log P: 1.5104355
• 摩尔折射率: 93.7662 cm^3
• 极化性: 35.583958 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: 1.87
• LOG S: -3.75
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 5