N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase编号: 706430
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC(C1)COc1ccccc1F)CCOc1ccccc1
• InChI: InChI=1S/C26H29FN4O4/c27-23-10-4-5-11-24(23)35-19-20-7-6-13-30(16-20)26(33)18-31-17-21(15-28-31)29-25(32)12-14-34-22-8-2-1-3-9-22/h1-5,8-11,15,17,20H,6-7,12-14,16,18-19H2,(H,29,32)
• InChIKey: QFGKCPUFVUXJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC传统名: N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-phenoxypropanamide
• 别名: N-[1-(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8081787
• LogD (pH = 7.4): 2.8081782
• Log P: 2.808196
• 摩尔折射率: 141.1059 cm^3
• 极化性: 49.313175 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.15
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10