1-(4-chloro-2-fluorobenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase编号: 382775
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C19H20ClFN2O2/c1-25-16-7-5-14(6-8-16)22-15-3-2-10-23(12-15)19(24)17-9-4-13(20)11-18(17)21/h4-9,11,15,22H,2-3,10,12H2,1H3
• InChIKey: PFCGLLUQXQIMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-N-(4-methoxyphenyl)piperidin-3-amine
• 别名: 1-(4-chloro-2-fluorobenzoyl)-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.23687
• LogD (pH = 7.4): 3.5932508
• Log P: 3.600377
• 摩尔折射率: 97.9082 cm^3
• 极化性: 36.462543 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: 4.06
• LOG S: -5.14
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3