1-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 537262
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N(C1CCN(CC1)CC)(Cc1ncc(cc1)CC)CCc1ncccc1
• Canonical SMILES: CCN1CCC(CC1)N(Cc1ccc(cn1)CC)CCc1ccccn1
• InChI: InChI=1S/C22H32N4/c1-3-19-8-9-21(24-17-19)18-26(16-10-20-7-5-6-13-23-20)22-11-14-25(4-2)15-12-22/h5-9,13,17,22H,3-4,10-12,14-16,18H2,1-2H3
• InChIKey: FHOHCYZWTSFCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-ethyl-N-[(5-ethylpyridin-2-yl)methyl]-N-(2-pyridin-2-ylethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5697278
• LogD (pH = 7.4): 0.89075637
• Log P: 2.9453316
• 摩尔折射率: 108.3964 cm^3
• 极化性: 42.436714 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -2.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8