1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 546051
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(cc3c(c2)OCO3)OC)CC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O4/c1-22-15-10-17-16(23-12-24-17)9-13(15)11-19-7-4-14(5-8-19)20-6-2-3-18(20)21/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: DEAKWRUZHJTRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0496137
• LogD (pH = 7.4): 0.5517235
• Log P: 0.8609082
• 摩尔折射率: 89.4484 cm^3
• 极化性: 35.018536 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.82
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4