4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 324313
• 分子式: C23H32ClFN4O2
• 平均质量: 450.9771832
• 单一同位素质量: 450.21978218
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32ClFN4O2/c24-20-14-18(25)7-6-17(20)16-29-11-8-26-23(31)21(29)15-22(30)28-10-3-9-27(12-13-28)19-4-1-2-5-19/h6-7,14,19,21H,1-5,8-13,15-16H2,(H,26,31)
• InChIKey: CJRGWROSBKEHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-3-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.859523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1546223
• LogD (pH = 7.4): 0.5490109
• Log P: 2.2137241
• 摩尔折射率: 119.93 cm^3
• 极化性: 46.485992 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -1.47
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5