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

• ChemBase编号: 646608
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2ccncc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C19H21FN2O/c20-18-7-5-15(6-8-18)3-4-16-2-1-13-22(14-16)19(23)17-9-11-21-12-10-17/h5-12,16H,1-4,13-14H2
• InChIKey: PWWNDVRWFWXSFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 33.2 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.431679
• LogD (pH = 7.4): 3.4345117
• Log P: 3.434548
• 摩尔折射率: 88.8999 cm^3
• 极化性: 33.593708 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4