4-fluoro-N-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 343591
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H26FN3O2/c1-14-4-2-3-11-23(14)17-12-22(13-17)18(24)9-10-21-19(25)15-5-7-16(20)8-6-15/h5-8,14,17H,2-4,9-13H2,1H3,(H,21,25)
• InChIKey: VYXLWDQGEDVJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 4-fluoro-N-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}benzamide
• 别名: 4-fluoro-N-{3-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.80644596
• LogD (pH = 7.4): 0.96334136
• Log P: 1.7194974
• 摩尔折射率: 94.9302 cm^3
• 极化性: 36.217068 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5