4-[(2-chloro-4-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 505387
• 分子式: C21H29ClFN3O4
• 平均质量: 441.9240632
• 单一同位素质量: 441.18306232
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H29ClFN3O4/c1-29-10-11-30-17-4-7-25(8-5-17)20(27)13-19-21(28)24-6-9-26(19)14-15-2-3-16(23)12-18(15)22/h2-3,12,17,19H,4-11,13-14H2,1H3,(H,24,28)
• InChIKey: MEGDLLBDFXYCBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.761011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72633725
• LogD (pH = 7.4): 0.86407214
• Log P: 0.8661535
• 摩尔折射率: 112.1203 cm^3
• 极化性: 43.468925 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7