N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 442198
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C24H29FN4O2/c25-20-8-6-18(7-9-20)17-29-15-12-27-24(31)22(29)16-23(30)26-11-3-13-28-14-10-19-4-1-2-5-21(19)28/h1-2,4-9,22H,3,10-17H2,(H,26,30)(H,27,31)
• InChIKey: YARZVYUHZPHVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.417659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5517137
• LogD (pH = 7.4): 2.1204014
• Log P: 2.133835
• 摩尔折射率: 119.5924 cm^3
• 极化性: 45.227314 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 4.01
• LOG S: -2.1
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8