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

• ChemBase编号: 385583
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)c2cnc(nc2)C(C)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c1-15(2)20-23-12-18(13-24-20)21(26)25-11-5-6-16(14-25)9-10-17-7-3-4-8-19(17)22/h3-4,7-8,12-13,15-16H,5-6,9-11,14H2,1-2H3
• InChIKey: HHTGFXPQLKMFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3100023
• LogD (pH = 7.4): 4.3100104
• Log P: 4.3100104
• 摩尔折射率: 101.5469 cm^3
• 极化性: 38.160046 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: 3.11
• LOG S: -4.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5