1-[7-(2-fluorobenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine

• ChemBase编号: 669278
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1c(F)cccc1)CC2)N1CCCCC1
• Canonical SMILES: Fc1ccccc1C(=O)N1CCc2c(CC1)ncnc2N1CCCCC1
• InChI: InChI=1S/C20H23FN4O/c21-17-7-3-2-6-15(17)20(26)25-12-8-16-18(9-13-25)22-14-23-19(16)24-10-4-1-5-11-24/h2-3,6-7,14H,1,4-5,8-13H2
• InChIKey: IZPMMQKRMYFRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-fluorobenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC传统名: 1-[7-(2-fluorobenzoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• 别名: 7-(2-fluorobenzoyl)-4-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.080998
• LogD (pH = 7.4): 3.1255443
• Log P: 3.1261437
• 摩尔折射率: 100.794 cm^3
• 极化性: 36.88748 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2