N-(3-carbamoyl-4-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase编号: 746151
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C20H22FN3O4/c1-27-17-4-2-3-5-18(17)28-14-8-10-24(11-9-14)20(26)23-13-6-7-16(21)15(12-13)19(22)25/h2-7,12,14H,8-11H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: JDZTYPUOCOVFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-(2-methoxyphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.428562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.812645
• LogD (pH = 7.4): 1.8126477
• Log P: 1.812645
• 摩尔折射率: 103.1333 cm^3
• 极化性: 38.341873 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.55
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5