1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 457875
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CN(CCOC)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H30N2O4/c1-20(12-16-5-6-17-18(11-16)26-15-25-17)7-4-8-22(14-20)19(23)13-21(2)9-10-24-3/h5-6,11H,4,7-10,12-15H2,1-3H3
• InChIKey: TYJDDNBSSFVGTL-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-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34488246
• LogD (pH = 7.4): 1.8401897
• Log P: 2.0565326
• 摩尔折射率: 100.2064 cm^3
• 极化性: 39.434856 Å^3
• 极化表面积: 51.24 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: 2.58
• LOG S: -4.28
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7