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

• ChemBase编号: 751936
• 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)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H25ClFN3O3/c20-16-9-15(21)2-1-14(16)11-24-8-5-22-19(27)17(24)10-18(26)23-6-3-13(12-25)4-7-23/h1-2,9,13,17,25H,3-8,10-12H2,(H,22,27)
• InChIKey: ANTAIBIRSXXDKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.840079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59078795
• LogD (pH = 7.4): 0.7285235
• Log P: 0.7306032
• 摩尔折射率: 101.1436 cm^3
• 极化性: 39.007214 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.55
• LOG S: -1.07
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5