N-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 685028
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CN(CC1)Cc1ccc(NC(=O)C)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H29N3O2/c1-14(2)21-10-9-20(13-18(21)8-11-22)12-16-4-6-17(7-5-16)19-15(3)23/h4-7,14,18,22H,8-13H2,1-3H3,(H,19,23)
• InChIKey: MZOLXRMTQIVKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(2-hydroxyethyl)-4-isopropyl-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9247077
• LogD (pH = 7.4): -0.27146164
• Log P: 1.2024803
• 摩尔折射率: 95.5091 cm^3
• 极化性: 36.56449 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5