5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 818146
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: N1(C(=O)c2cnc(nc2)C(C)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H25F2N3O/c1-14(2)20-24-11-16(12-25-20)21(27)26-10-4-5-15(13-26)8-9-17-18(22)6-3-7-19(17)23/h3,6-7,11-12,14-15H,4-5,8-10,13H2,1-2H3
• InChIKey: MLHYHUCEVGPYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-isopropylpyrimidine
• 别名: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.456973
• LogD (pH = 7.4): 4.4569807
• Log P: 4.456981
• 摩尔折射率: 101.7633 cm^3
• 极化性: 37.861965 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.66
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5