3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 709988
• 分子式: C21H23F2N5O
• 平均质量: 399.4370264
• 单一同位素质量: 399.18706682
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H23F2N5O/c1-13-11-14(2)28-19(25-26-21(28)24-13)20(29)27-10-4-5-15(12-27)8-9-16-17(22)6-3-7-18(16)23/h3,6-7,11,15H,4-5,8-10,12H2,1-2H3
• InChIKey: NCZOXOIBDHCGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3769956
• LogD (pH = 7.4): 2.3769963
• Log P: 2.3769963
• 摩尔折射率: 109.4394 cm^3
• 极化性: 39.001427 Å^3
• 极化表面积: 63.39 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: 3.27
• LOG S: -4.91
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4