N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

• ChemBase编号: 490316
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H30N2O3/c1-20(2,3)19(23)21-12-16-5-4-8-22(14-16)13-15-6-7-17-18(11-15)25-10-9-24-17/h6-7,11,16H,4-5,8-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: CGMFQJVSEBEPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.478238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.105721876
• LogD (pH = 7.4): 1.8797644
• Log P: 2.7594934
• 摩尔折射率: 98.8053 cm^3
• 极化性: 38.735886 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5