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

• ChemBase编号: 549513
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2ncccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21FN2O/c20-17-10-8-15(9-11-17)6-7-16-4-3-13-22(14-16)19(23)18-5-1-2-12-21-18/h1-2,5,8-12,16H,3-4,6-7,13-14H2
• InChIKey: MDXIEMHSMQUUMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-({3-[2-(4-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): 3.8203826
• LogD (pH = 7.4): 3.820398
• Log P: 3.8203983
• 摩尔折射率: 88.5279 cm^3
• 极化性: 33.599277 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: 3.08
• LOG S: -4.11
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4