methyl 4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidine-1-carboxylate

• ChemBase编号: 569001
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)OC)CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C20H21FN2O4/c1-26-20(25)23-12-10-14(11-13-23)19(24)22-15-6-8-16(9-7-15)27-18-5-3-2-4-17(18)21/h2-9,14H,10-13H2,1H3,(H,22,24)
• InChIKey: NIWDYBXNYIIVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-fluorophenoxy)phenyl]carbamoyl}piperidine-1-carboxylate
• 别名: methyl 4-({[4-(2-fluorophenoxy)phenyl]amino}carbonyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.423768
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1867566
• LogD (pH = 7.4): 3.1867566
• Log P: 3.1867566
• 摩尔折射率: 98.9993 cm^3
• 极化性: 37.462925 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5