1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 602517
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: C(=O)(C(=O)N1CCOCC1)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C20H26N2O5/c1-20(12-15-3-4-16-17(11-15)27-14-26-16)5-2-6-22(13-20)19(24)18(23)21-7-9-25-10-8-21/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: NUGSCBRZEFYYHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(morpholin-4-yl)ethane-1,2-dione
• 别名: 4-[[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl](oxo)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5935129
• LogD (pH = 7.4): 1.5935129
• Log P: 1.5935129
• 摩尔折射率: 98.2189 cm^3
• 极化性: 38.433697 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -4.08
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3