(1-benzofuran-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 463135
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: c1(oc2c(c1)cccc2)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cc2c(o1)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O/c1-3-25(18-22-16-20-6-4-5-7-23(20)27-22)17-19-8-14-26(15-9-19)21-10-12-24(2)13-11-21/h4-7,16,19,21H,3,8-15,17-18H2,1-2H3
• InChIKey: MWFQQZFIOCMKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzofuran-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (1-benzofuran-2-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (1-benzofuran-2-ylmethyl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.6163473
• LogD (pH = 7.4): -2.2610474
• Log P: 2.864788
• 摩尔折射率: 113.7881 cm^3
• 极化性: 45.52781 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -1.77
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5