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

• ChemBase编号: 476223
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-3-5-16(6-4-15)12-23-10-9-21-19(26)17(23)11-18(25)22(2)13-20(14-24)7-8-20/h3-6,17,24H,7-14H2,1-2H3,(H,21,26)
• InChIKey: ANRGPQIXSIRGFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5443385
• LogD (pH = 7.4): 0.531158
• Log P: 0.5964246
• 摩尔折射率: 100.7361 cm^3
• 极化性: 39.140602 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7