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

• ChemBase编号: 752914
• 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(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O/c20-18-6-2-1-5-16(18)8-7-15-4-3-13-22(14-15)19(23)17-9-11-21-12-10-17/h1-2,5-6,9-12,15H,3-4,7-8,13-14H2
• InChIKey: LASDCBWVMGUAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 4-({3-[2-(2-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): 3.431679
• LogD (pH = 7.4): 3.4345117
• Log P: 3.434548
• 摩尔折射率: 88.8999 cm^3
• 极化性: 33.595455 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: -4.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4