2-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide

• ChemBase编号: 608280
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(CN(CC(=O)N)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)CC(=O)N
• InChI: InChI=1S/C17H27N3O3/c1-13-9-14(3-4-16(13)23-2)10-20-7-6-19(12-17(18)22)11-15(20)5-8-21/h3-4,9,15,21H,5-8,10-12H2,1-2H3,(H2,18,22)
• InChIKey: XZSPNRDOJZSBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]acetamide
• 别名: 2-[3-(2-hydroxyethyl)-4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.706299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8426859
• LogD (pH = 7.4): -0.1777371
• Log P: 0.21817778
• 摩尔折射率: 90.8899 cm^3
• 极化性: 35.33578 Å^3
• 极化表面积: 79.03 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.69
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 7