ethyl(pyridin-3-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 620315
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: N1(CCN(Cc2cnccc2)CC)CCCC1
• Canonical SMILES: CCN(Cc1cccnc1)CCN1CCCC1
• InChI: InChI=1S/C14H23N3/c1-2-16(10-11-17-8-3-4-9-17)13-14-6-5-7-15-12-14/h5-7,12H,2-4,8-11,13H2,1H3
• InChIKey: WRDIHFSQBRYJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(pyridin-3-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: ethyl(pyridin-3-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-ethyl-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0532124
• LogD (pH = 7.4): -0.5743545
• Log P: 1.4782201
• 摩尔折射率: 72.7525 cm^3
• 极化性: 28.355423 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -0.39
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6