dimethyl({1-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]ethyl})amine

• ChemBase编号: 828616
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(C(=O)N2CCC(C(N(C)C)C)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc2c1oc(c2)C)C)C
• InChI: InChI=1S/C19H26N2O2/c1-13-12-16-6-5-7-17(18(16)23-13)19(22)21-10-8-15(9-11-21)14(2)20(3)4/h5-7,12,14-15H,8-11H2,1-4H3
• InChIKey: VZIQILUPSVYWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]ethyl})amine
• IUPAC传统名: dimethyl({1-[1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-yl]ethyl})amine
• 别名: N,N-dimethyl-1-{1-[(2-methyl-1-benzofuran-7-yl)carbonyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.923469
• LogD (pH = 7.4): 0.00799351
• Log P: 2.5339048
• 摩尔折射率: 93.6085 cm^3
• 极化性: 36.69217 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.46
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3