4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 678083
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H24FN3O/c1-14-11-19(23-15(2)22-14)20(25)24-10-4-6-17(13-24)9-8-16-5-3-7-18(21)12-16/h3,5,7,11-12,17H,4,6,8-10,13H2,1-2H3
• InChIKey: PMAGZHDDILOIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.712115
• LogD (pH = 7.4): 3.7122185
• Log P: 3.71222
• 摩尔折射率: 96.565 cm^3
• 极化性: 36.248447 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: 3.35
• LOG S: -4.97
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4