N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 715021
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN4O2/c21-17-5-3-15(4-6-17)7-9-23-19(26)12-18-20(27)24-10-11-25(18)14-16-2-1-8-22-13-16/h1-6,8,13,18H,7,9-12,14H2,(H,23,26)(H,24,27)
• InChIKey: MFBNOYKGOMXZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.802728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79266685
• LogD (pH = 7.4): 1.3655651
• Log P: 1.3810267
• 摩尔折射率: 104.6989 cm^3
• 极化性: 40.681606 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7