4-fluoro-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 657317
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C20H26FN3O3/c21-17-8-6-16(7-9-17)20(27)22-12-15-4-3-11-23(13-15)19(26)14-24-10-2-1-5-18(24)25/h6-9,15H,1-5,10-14H2,(H,22,27)
• InChIKey: ZPBGRFCUCUEGEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7360862
• LogD (pH = 7.4): 0.7360865
• Log P: 0.7360865
• 摩尔折射率: 99.8875 cm^3
• 极化性: 37.787098 Å^3
• 极化表面积: 69.72 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: 1.49
• LOG S: -3.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5