N-[3-(1H-imidazol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 520886
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H27N5O3/c1-28-17-5-2-4-16(12-17)14-25-11-8-23-20(27)18(25)13-19(26)22-6-3-9-24-10-7-21-15-24/h2,4-5,7,10,12,15,18H,3,6,8-9,11,13-14H2,1H3,(H,22,26)(H,23,27)
• InChIKey: GAXGAFATNGOYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9813385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5033641
• LogD (pH = 7.4): -0.3033057
• Log P: -0.20926443
• 摩尔折射率: 105.9525 cm^3
• 极化性: 40.897625 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 8