5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 708327
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c1-21(10-16-3-4-18-19(9-16)28-15-27-18)6-5-20(25)24(13-21)12-17-11-22-14-23(17)7-8-26-2/h3-4,9,11,14H,5-8,10,12-13,15H2,1-2H3
• InChIKey: GHFKJZGKOPEHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.264415
• LogD (pH = 7.4): 1.7046262
• Log P: 1.73592
• 摩尔折射率: 104.4733 cm^3
• 极化性: 40.56695 Å^3
• 极化表面积: 65.82 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: 0
• Log P: 1.62
• LOG S: -4.63
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7