N-(3-chloro-4-fluorophenyl)-3-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 640468
• 分子式: C18H25ClFN3O2
• 平均质量: 369.8614032
• 单一同位素质量: 369.16193296
• SMILES: C(=O)(CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1)N(C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C18H25ClFN3O2/c1-22(2)18(25)12-23-9-7-13(8-10-23)3-6-17(24)21-14-4-5-16(20)15(19)11-14/h4-5,11,13H,3,6-10,12H2,1-2H3,(H,21,24)
• InChIKey: IJNKXUDWVIGOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(dimethylcarbamoyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39477095
• LogD (pH = 7.4): 1.3785781
• Log P: 2.1958916
• 摩尔折射率: 98.5448 cm^3
• 极化性: 37.23882 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6