N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 566132
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)OCCO2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-3-25(23(27)19-4-5-21-22(16-19)29-15-14-28-21)17-18-6-12-26(13-7-18)20-8-10-24(2)11-9-20/h4-5,16,18,20H,3,6-15,17H2,1-2H3
• InChIKey: ANGIFAHOYUQBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4293747
• LogD (pH = 7.4): -1.1029345
• Log P: 1.6553917
• 摩尔折射率: 116.356 cm^3
• 极化性: 44.844017 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.92
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4