N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase编号: 725147
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: C1CC(NCc2ccc3c(c2)CCO3)CN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O/c1-2-5-19-14-22(13-18(19)4-1)25-10-3-6-21(16-25)24-15-17-7-8-23-20(12-17)9-11-26-23/h1-2,4-5,7-8,12,21-22,24H,3,6,9-11,13-16H2
• InChIKey: NQBQWCUWNLYYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41913155
• LogD (pH = 7.4): 1.8084497
• Log P: 4.010811
• 摩尔折射率: 106.6565 cm^3
• 极化性: 41.527493 Å^3
• 极化表面积: 24.5 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.04
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4