3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 703695
• 分子式: C21H34FN5O
• 平均质量: 391.5259632
• 单一同位素质量: 391.27473895
• SMILES: c1(N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)c(c(ncn1)CC)F
• Canonical SMILES: CCc1ncnc(c1F)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H34FN5O/c1-4-18-20(22)21(24-15-23-18)27-11-5-6-16(14-27)7-8-19(28)26(3)17-9-12-25(2)13-10-17/h15-17H,4-14H2,1-3H3
• InChIKey: OEQWCVYHIRWFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7864162
• LogD (pH = 7.4): 0.9973422
• Log P: 2.178295
• 摩尔折射率: 111.4469 cm^3
• 极化性: 41.855377 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6