N-cyclopentyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 566672
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NC1CCCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-19-11-5-2-7-16(19)8-6-13-24-14-12-22-21(26)18(24)15-20(25)23-17-9-3-4-10-17/h2,5-8,11,17-18H,3-4,9-10,12-15H2,1H3,(H,22,26)(H,23,25)/b8-6+
• InChIKey: IYCTYMLXRFVTPX-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopentyl-2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.037117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3668848
• LogD (pH = 7.4): 1.7795856
• Log P: 1.7884665
• 摩尔折射率: 105.8784 cm^3
• 极化性: 40.947075 Å^3
• 极化表面积: 70.67 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: 3.0
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6