ethyl[(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 466940
• 分子式: C17H22N2
• 平均质量: 254.36998
• 单一同位素质量: 254.17829871
• SMILES: N(Cc1cnccc1)(Cc1ccc(cc1)CC)CC
• Canonical SMILES: CCN(Cc1cccnc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C17H22N2/c1-3-15-7-9-16(10-8-15)13-19(4-2)14-17-6-5-11-18-12-17/h5-12H,3-4,13-14H2,1-2H3
• InChIKey: YKJKVUONZRTOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: ethyl[(4-ethylphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: N-(4-ethylbenzyl)-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.883832
• LogD (pH = 7.4): 2.6399693
• Log P: 3.7362413
• 摩尔折射率: 81.4472 cm^3
• 极化性: 31.591785 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.0
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6