N-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 508060
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H29N3O3/c1-16-3-8-21(27-16)15-24-11-10-23(14-20(24)9-12-25)13-18-4-6-19(7-5-18)22-17(2)26/h3-8,20,25H,9-15H2,1-2H3,(H,22,26)
• InChIKey: PYVSUPBFQUAICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0532403
• LogD (pH = 7.4): 0.71120006
• Log P: 1.4133784
• 摩尔折射率: 108.4949 cm^3
• 极化性: 41.100727 Å^3
• 极化表面积: 68.95 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: 2.47
• LOG S: -1.66
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 7