N-(3-hydroxypropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 569200
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H27N3O4/c1-13-10-14(4-5-16(13)25-2)12-21-8-7-20-18(24)15(21)11-17(23)19-6-3-9-22/h4-5,10,15,22H,3,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: UXTFOMGXHXADQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-hydroxypropyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.984263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1608012
• LogD (pH = 7.4): -0.3264854
• Log P: -0.29287195
• 摩尔折射率: 95.3455 cm^3
• 极化性: 36.882317 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8