5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine

• ChemBase编号: 703437
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22FN3O/c1-13-18(12-21-14(2)22-13)19(24)23-9-7-16(8-10-23)11-15-3-5-17(20)6-4-15/h3-6,12,16H,7-11H2,1-2H3
• InChIKey: WHGNVKIHCDRNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-2,4-dimethylpyrimidine
• 别名: 5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.831644
• LogD (pH = 7.4): 2.8318946
• Log P: 2.8318977
• 摩尔折射率: 92.413 cm^3
• 极化性: 34.40712 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: 2.21
• LOG S: -3.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3