4-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 597950
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O4/c1-20(11-15-2-3-16-17(10-15)27-14-26-16)5-4-19(25)23(13-20)9-8-22-7-6-21-18(24)12-22/h2-3,10H,4-9,11-14H2,1H3,(H,21,24)
• InChIKey: QRPSBRAGOXUVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4730404
• LogD (pH = 7.4): 0.76959145
• Log P: 0.77505153
• 摩尔折射率: 99.9418 cm^3
• 极化性: 39.24276 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.19
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5