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

• ChemBase编号: 434135
• 分子式: C21H30ClFN4O3
• 平均质量: 440.9393032
• 单一同位素质量: 440.19904674
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCO)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H30ClFN4O3/c22-17-2-1-16(11-18(17)23)14-27-8-5-24-21(30)19(27)12-20(29)25-13-15-3-6-26(7-4-15)9-10-28/h1-2,11,15,19,28H,3-10,12-14H2,(H,24,30)(H,25,29)
• InChIKey: QMFWZDJTDTUCDN-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-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.914422
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7512183
• LogD (pH = 7.4): -0.9978781
• Log P: 0.52557164
• 摩尔折射率: 114.266 cm^3
• 极化性: 44.212574 Å^3
• 极化表面积: 84.91 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: 3
• Log P: 1.86
• LOG S: -1.13
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8