2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 573712
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: C(=O)(N1CCC(Oc2cc(F)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C19H17FN2O2/c20-15-5-3-6-17(12-15)24-16-8-10-22(11-9-16)19(23)18-7-2-1-4-14(18)13-21/h1-7,12,16H,8-11H2
• InChIKey: MYMWGSAVYUFXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]benzonitrile
• 别名: 2-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9222474
• LogD (pH = 7.4): 2.9222476
• Log P: 2.9222476
• 摩尔折射率: 88.852 cm^3
• 极化性: 33.411884 Å^3
• 极化表面积: 53.33 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: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 53.33 Å^2
• 可自由旋转的化学键: 3