3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase编号: 409416
• 分子式: C21H24ClFN2O2S
• 平均质量: 422.9438632
• 单一同位素质量: 422.12310492
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H24ClFN2O2S/c1-14(26)20-10-16(13-28-20)12-25-8-6-15(7-9-25)2-5-21(27)24-17-3-4-19(23)18(22)11-17/h3-4,10-11,13,15H,2,5-9,12H2,1H3,(H,24,27)
• InChIKey: RJPPMDINBWDDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(3-chloro-4-fluorophenyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.067676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1563842
• LogD (pH = 7.4): 3.840995
• Log P: 4.272501
• 摩尔折射率: 112.7499 cm^3
• 极化性: 42.494926 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7