3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 446502
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)Nc2cc(CN3CCCCC3)ccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Nc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C22H26FN3O2/c23-20-9-2-3-10-21(20)28-19-15-26(16-19)22(27)24-18-8-6-7-17(13-18)14-25-11-4-1-5-12-25/h2-3,6-10,13,19H,1,4-5,11-12,14-16H2,(H,24,27)
• InChIKey: FPKQWYCWSKMUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.749945
• LogD (pH = 7.4): 2.448199
• Log P: 3.7915194
• 摩尔折射率: 108.5456 cm^3
• 极化性: 41.06755 Å^3
• 极化表面积: 44.81 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: 2.73
• LOG S: -4.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5