N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 577636
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2OCCc2ccc1)C(=O)NCC1CCN(C2CCOCC2)CC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-20(18-3-1-2-16-6-13-25-19(16)18)21-14-15-4-9-22(10-5-15)17-7-11-24-12-8-17/h1-3,15,17H,4-14H2,(H,21,23)
• InChIKey: HVJHGWHXQRYONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{[1-(oxan-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.182223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0676043
• LogD (pH = 7.4): -1.0520744
• Log P: 1.3783724
• 摩尔折射率: 98.5505 cm^3
• 极化性: 37.734154 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4