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

• ChemBase编号: 690943
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C21H24FN3O/c1-14-19(13-23-20(24-14)17-4-5-17)21(26)25-10-8-16(9-11-25)12-15-2-6-18(22)7-3-15/h2-3,6-7,13,16-17H,4-5,8-12H2,1H3
• InChIKey: ONCQDXIJWFSFTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-{[4-(4-fluorobenzyl)-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): 3.5470002
• LogD (pH = 7.4): 3.5470936
• Log P: 3.5470948
• 摩尔折射率: 99.8122 cm^3
• 极化性: 37.35839 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.98
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4