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

• ChemBase编号: 514817
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H29N3O4/c1-13-14(2)17(26-3)6-5-15(13)12-22-9-8-21-19(25)16(22)11-18(24)20-7-4-10-23/h5-6,16,23H,4,7-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: CAVJANIPXMTTDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053121
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8647816
• LogD (pH = 7.4): 0.16320449
• Log P: 0.22054942
• 摩尔折射率: 100.3867 cm^3
• 极化性: 38.643215 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: -0.12
• LOG S: -3.06
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8