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

• ChemBase编号: 425772
• 分子式: C18H17ClF2N2O
• 平均质量: 350.7901864
• 单一同位素质量: 350.09974729
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C18H17ClF2N2O/c19-12-6-7-16(17(21)9-12)18(24)23-8-2-5-15(11-23)22-14-4-1-3-13(20)10-14/h1,3-4,6-7,9-10,15,22H,2,5,8,11H2
• InChIKey: AZNPZSDTNXBKGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.943386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.892453
• LogD (pH = 7.4): 3.9006448
• Log P: 3.9007504
• 摩尔折射率: 91.6614 cm^3
• 极化性: 33.653778 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: 4.41
• LOG S: -5.62
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3