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

• ChemBase编号: 402436
• 分子式: C19H25ClFN3O3
• 平均质量: 397.8715032
• 单一同位素质量: 397.15684758
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H25ClFN3O3/c1-27-15-4-7-23(8-5-15)18(25)11-17-19(26)22-6-9-24(17)12-13-2-3-14(21)10-16(13)20/h2-3,10,15,17H,4-9,11-12H2,1H3,(H,22,26)
• InChIKey: CODGUMUFPRISKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.761011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77331275
• LogD (pH = 7.4): 0.91104764
• Log P: 0.913129
• 摩尔折射率: 101.0768 cm^3
• 极化性: 39.076202 Å^3
• 极化表面积: 61.88 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: 1.51
• LOG S: -0.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4