2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 581770
• 分子式: C20H28ClFN4O2
• 平均质量: 410.9133232
• 单一同位素质量: 410.18848206
• SMILES: C(C(=O)N(C1CCN(CC1)C)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C20H28ClFN4O2/c1-24-8-5-15(6-9-24)25(2)19(27)12-18-20(28)23-7-10-26(18)13-14-3-4-16(21)17(22)11-14/h3-4,11,15,18H,5-10,12-13H2,1-2H3,(H,23,28)
• InChIKey: MURFCRSUAIVIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.909758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0789387
• LogD (pH = 7.4): -0.20365117
• Log P: 0.978749
• 摩尔折射率: 108.0524 cm^3
• 极化性: 41.722206 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: 2.2
• LOG S: -0.89
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5