[(1-ethylpiperidin-4-yl)methyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 665826
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c2c(ncc1)cccc2)CN(CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C19H27N3/c1-3-22-12-9-16(10-13-22)14-21(2)15-17-8-11-20-19-7-5-4-6-18(17)19/h4-8,11,16H,3,9-10,12-15H2,1-2H3
• InChIKey: OARBPOFCFGYXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-4-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethylpiperidin-4-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-4-piperidinyl)-N-methyl-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.919869
• LogD (pH = 7.4): -1.6997687
• Log P: 2.916512
• 摩尔折射率: 93.5397 cm^3
• 极化性: 37.806828 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.49
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4