N-(3-methoxypropyl)-1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 519360
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: O1c2c(cc(CN(C3CCN(CC3)C)CCCOC)cc2)CC1C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H32N2O2/c1-16-13-18-14-17(5-6-20(18)24-16)15-22(9-4-12-23-3)19-7-10-21(2)11-8-19/h5-6,14,16,19H,4,7-13,15H2,1-3H3
• InChIKey: ZHUZQJWNKNQUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8040702
• LogD (pH = 7.4): -0.5780835
• Log P: 2.253225
• 摩尔折射率: 100.1523 cm^3
• 极化性: 39.002743 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.36
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7