N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 419874
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C22H26N2O4/c1-26-19-12-21-20(27-9-10-28-21)11-18(19)14-24-22(25)16-6-4-15(5-7-16)17-3-2-8-23-13-17/h4-7,11-12,17,23H,2-3,8-10,13-14H2,1H3,(H,24,25)
• InChIKey: XXBSIDSWNPLWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.05114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9078588
• LogD (pH = 7.4): -0.19639152
• Log P: 2.3105152
• 摩尔折射率: 107.4103 cm^3
• 极化性: 41.345432 Å^3
• 极化表面积: 68.82 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: 2
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5