5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 552290
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H25F2N3O/c1-14(2)20-24-11-17(12-25-20)21(27)26-9-3-4-15(13-26)5-6-16-7-8-18(22)10-19(16)23/h7-8,10-12,14-15H,3-6,9,13H2,1-2H3
• InChIKey: BHIDABWRNQYHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-isopropylpyrimidine
• 别名: 5-({3-[2-(2,4-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: 37.86022 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