N-(4-chloro-2-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

• ChemBase编号: 361927
• 分子式: C19H20ClFN2O3
• 平均质量: 378.8251032
• 单一同位素质量: 378.11464841
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C19H20ClFN2O3/c1-25-17-4-2-3-5-18(17)26-14-8-10-23(11-9-14)19(24)22-16-7-6-13(20)12-15(16)21/h2-7,12,14H,8-11H2,1H3,(H,22,24)
• InChIKey: PJIKZXOVURHCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide
• 别名: N-(4-chloro-2-fluorophenyl)-4-(2-methoxyphenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.419818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5660489
• LogD (pH = 7.4): 3.56601
• Log P: 3.5660493
• 摩尔折射率: 98.8597 cm^3
• 极化性: 37.364502 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.82
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4