N-[3-(4-fluorophenyl)phenyl]-3-(piperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 663444
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: N1(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CC(N2CCCCC2)C1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C21H24FN3O/c22-18-9-7-16(8-10-18)17-5-4-6-19(13-17)23-21(26)25-14-20(15-25)24-11-2-1-3-12-24/h4-10,13,20H,1-3,11-12,14-15H2,(H,23,26)
• InChIKey: SWNCJFKPPSMJKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-3-(piperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-3-(piperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-3-piperidin-1-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.262648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6526043
• LogD (pH = 7.4): 3.3687503
• Log P: 3.8719428
• 摩尔折射率: 102.606 cm^3
• 极化性: 39.898518 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.7
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3