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

• ChemBase编号: 560180
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O/c1-13-10-19(24-14(2)23-13)20(26)25-9-3-4-16(12-25)6-5-15-7-8-17(21)18(22)11-15/h7-8,10-11,16H,3-6,9,12H2,1-2H3
• InChIKey: OLHGVSYHZIBAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[2-(3,4-difluorophenyl)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): 3.8590858
• LogD (pH = 7.4): 3.8591893
• Log P: 3.8591905
• 摩尔折射率: 96.7814 cm^3
• 极化性: 35.955193 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: 3.42
• LOG S: -5.3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4