2-cyclopropyl-5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 608262
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)c1c(nc(nc1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H22FN3O/c1-13-17(12-22-19(23-13)15-5-6-15)20(25)24-11-3-2-4-18(24)14-7-9-16(21)10-8-14/h7-10,12,15,18H,2-6,11H2,1H3
• InChIKey: ZZYSHLJFSULHOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4482348
• LogD (pH = 7.4): 3.4483275
• Log P: 3.4483287
• 摩尔折射率: 94.8504 cm^3
• 极化性: 35.592953 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.52
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3