5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methoxypyrimidine

• ChemBase编号: 373705
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2/c1-25-19-21-11-16(12-22-19)18(24)23-10-2-3-15(13-23)5-4-14-6-8-17(20)9-7-14/h6-9,11-12,15H,2-5,10,13H2,1H3
• InChIKey: IUDJHHCWJMNQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methoxypyrimidine
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methoxypyrimidine
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2498245
• LogD (pH = 7.4): 3.2498248
• Log P: 3.2498248
• 摩尔折射率: 94.1303 cm^3
• 极化性: 35.267124 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.84
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5