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

• ChemBase编号: 602555
• 分子式: C23H24ClFN4O2
• 平均质量: 442.9136632
• 单一同位素质量: 442.15718193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1ccc2c1cccc2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H24ClFN4O2/c24-18-6-5-16(13-19(18)25)15-29-12-9-27-23(31)21(29)14-22(30)26-8-11-28-10-7-17-3-1-2-4-20(17)28/h1-7,10,13,21H,8-9,11-12,14-15H2,(H,26,30)(H,27,31)
• InChIKey: OOTYYHOUYLLHLW-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-[2-(1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(indol-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-indol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.886699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7297091
• LogD (pH = 7.4): 2.8506377
• Log P: 2.8524258
• 摩尔折射率: 117.7768 cm^3
• 极化性: 46.45809 Å^3
• 极化表面积: 66.37 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: 4.53
• LOG S: -3.91
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7