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

• ChemBase编号: 530426
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N3O4/c1-21(12-16-3-4-17-18(11-16)28-15-27-17)6-5-20(26)24(14-21)9-2-8-23-10-7-22-19(25)13-23/h3-4,11H,2,5-10,12-15H2,1H3,(H,22,25)
• InChIKey: OONGYECLXVYMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.067743994
• LogD (pH = 7.4): 0.8092205
• Log P: 0.8350113
• 摩尔折射率: 104.8072 cm^3
• 极化性: 41.07896 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.71
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6