methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 852059
• 分子式: C20H25ClFN3O4
• 平均质量: 425.8816032
• 单一同位素质量: 425.1517622
• SMILES: N1(C(CC(=O)N2CCC(C(=O)OC)CC2)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H25ClFN3O4/c1-29-20(28)13-5-8-24(9-6-13)18(26)11-17-19(27)23-7-10-25(17)12-14-15(21)3-2-4-16(14)22/h2-4,13,17H,5-12H2,1H3,(H,23,27)
• InChIKey: AZLZHRNGXLCTOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.726252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0725095
• LogD (pH = 7.4): 1.1695514
• Log P: 1.1709476
• 摩尔折射率: 105.7523 cm^3
• 极化性: 41.03567 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5