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

• ChemBase编号: 684010
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O/c1-2-19-22-12-17(13-23-19)20(25)24-11-3-4-16(14-24)6-5-15-7-9-18(21)10-8-15/h7-10,12-13,16H,2-6,11,14H2,1H3
• InChIKey: BKHDFCAQVMDJOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7733366
• LogD (pH = 7.4): 3.7733486
• Log P: 3.7733488
• 摩尔折射率: 96.9724 cm^3
• 极化性: 36.3204 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5