2-{3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 846790
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O2/c20-16-4-6-17(7-5-16)23-9-2-10-24(12-11-23)19(26)15-3-1-8-22(13-15)14-18(21)25/h4-7,15H,1-3,8-14H2,(H2,21,25)
• InChIKey: REQHOFVWIOOTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.111774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3584777
• LogD (pH = 7.4): 0.30846784
• Log P: 0.67153925
• 摩尔折射率: 99.3688 cm^3
• 极化性: 37.584213 Å^3
• 极化表面积: 69.88 Å^2