1-(4-chloro-3-fluorobenzoyl)-N-phenylpiperidin-3-amine

• ChemBase编号: 336684
• 分子式: C18H18ClFN2O
• 平均质量: 332.7997232
• 单一同位素质量: 332.10916911
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)Cl)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C18H18ClFN2O/c19-16-9-8-13(11-17(16)20)18(23)22-10-4-7-15(12-22)21-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,21H,4,7,10,12H2
• InChIKey: ROJJLOODKMUFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-fluorobenzoyl)-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-(4-chloro-3-fluorobenzoyl)-N-phenylpiperidin-3-amine
• 别名: 1-(4-chloro-3-fluorobenzoyl)-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7088764
• LogD (pH = 7.4): 3.7573931
• Log P: 3.7580483
• 摩尔折射率: 91.445 cm^3
• 极化性: 33.945454 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.31
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3