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

• ChemBase编号: 823960
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H21FN2O/c20-18-7-1-4-15(12-18)8-9-16-5-3-11-22(14-16)19(23)17-6-2-10-21-13-17/h1-2,4,6-7,10,12-13,16H,3,5,8-9,11,14H2
• InChIKey: PUQXFZZOJKMQHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4296029
• LogD (pH = 7.4): 3.4344854
• Log P: 3.434548
• 摩尔折射率: 88.8999 cm^3
• 极化性: 33.594715 Å^3
• 极化表面积: 33.2 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: 3.31
• LOG S: -4.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4