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

• ChemBase编号: 420491
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C)CCOc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-17-8-9-21(30-17)19-14-20(25-24-19)22(28)26-12-5-10-23(15-26,16-27)11-13-29-18-6-3-2-4-7-18/h2-4,6-9,14,27H,5,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: RBOGDWMAZIVTRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4426272
• LogD (pH = 7.4): 2.4205902
• Log P: 2.4429173
• 摩尔折射率: 114.3755 cm^3
• 极化性: 44.463936 Å^3
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.58
• 极化表面积: 91.59 Å^2
• 可自由旋转的化学键: 7