N-ethyl-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 790666
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C(=O)N(C(C)C)CC)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-5-22(14(2)3)18(23)12-17-19(24)20-9-10-21(17)13-15-7-6-8-16(11-15)25-4/h6-8,11,14,17H,5,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: LHVOPZIEYFOMPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46636873
• LogD (pH = 7.4): 1.1555964
• Log P: 1.1777159
• 摩尔折射率: 97.9593 cm^3
• 极化性: 38.158134 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7