methyl 4-{[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 717459
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(F)cc1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-19(24)14-2-6-16(7-3-14)22-20(25)23-12-10-18(11-13-23)27-17-8-4-15(21)5-9-17/h2-9,18H,10-13H2,1H3,(H,22,25)
• InChIKey: BYRQVYNTIGPZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(4-fluorophenoxy)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[4-(4-fluorophenoxy)piperidine-1-carbonylamino]benzoate
• 别名: methyl 4-({[4-(4-fluorophenoxy)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.648404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.123153
• LogD (pH = 7.4): 3.1231506
• Log P: 3.123153
• 摩尔折射率: 99.617 cm^3
• 极化性: 37.380947 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: 2.98
• LOG S: -4.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5