3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}benzonitrile

• ChemBase编号: 607402
• 分子式: C21H21FN2O
• 平均质量: 336.4026432
• 单一同位素质量: 336.16379152
• SMILES: N1(C(=O)c2cc(C#N)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O/c22-20-10-8-16(9-11-20)6-7-17-4-2-12-24(15-17)21(25)19-5-1-3-18(13-19)14-23/h1,3,5,8-11,13,17H,2,4,6-7,12,15H2
• InChIKey: ZKXHADHRSMHSHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5083165
• LogD (pH = 7.4): 4.5083165
• Log P: 4.5083165
• 摩尔折射率: 96.7784 cm^3
• 极化性: 36.318657 Å^3
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.97
• 极化表面积: 44.1 Å^2
• 可自由旋转的化学键: 4