1-(3-fluoro-4-methoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 755456
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H20F2N2O2/c1-25-18-9-4-13(11-17(18)21)19(24)23-10-2-3-16(12-23)22-15-7-5-14(20)6-8-15/h4-9,11,16,22H,2-3,10,12H2,1H3
• InChIKey: SPDXJRGQMRYLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(3-fluoro-4-methoxybenzoyl)-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-(3-fluoro-4-methoxybenzoyl)-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0802088
• LogD (pH = 7.4): 3.1382418
• Log P: 3.1390343
• 摩尔折射率: 93.3198 cm^3
• 极化性: 34.266693 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3