2-(2-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 721379
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(CCOc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O2/c19-15-3-5-16(6-4-15)25-11-10-22-8-1-2-14(12-22)18-21-7-9-23(18)13-17(20)24/h3-7,9,14H,1-2,8,10-13H2,(H2,20,24)
• InChIKey: FLOZSWYKBORJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[2-(4-fluorophenoxy)ethyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.875108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9722577
• LogD (pH = 7.4): 0.092775516
• Log P: 1.3018421
• 摩尔折射率: 92.5979 cm^3
• 极化性: 35.602276 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.7
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7