N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase编号: 701161
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)[C@@H](c1cc2c(cc1)cccc2)O
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)[C@@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C20H25N3O3/c1-2-21-18(24)14-22-9-11-23(12-10-22)20(26)19(25)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13,19,25H,2,9-12,14H2,1H3,(H,21,24)/t19-/m1/s1
• InChIKey: UFLYPWDGPQMHJA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(naphthalen-2-yl)acetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(2R)-2-hydroxy-2-(2-naphthyl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.408367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3432425
• LogD (pH = 7.4): 0.61941135
• Log P: 0.6243662
• 摩尔折射率: 100.3718 cm^3
• 极化性: 40.073612 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5