5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 550148
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-18(10-21-14(2)22-13)19(24)23-9-3-4-15(11-23)12-25-17-7-5-16(20)6-8-17/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: VSIYPHJNIYWMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2565553
• LogD (pH = 7.4): 2.2568057
• Log P: 2.2568088
• 摩尔折射率: 93.7298 cm^3
• 极化性: 35.18442 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.27
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4