N-ethyl-1-[(2E)-4-methylpent-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 487354
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N(C1CN(C/C=C/C(C)C)CCC1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCCN(C1)C/C=C/C(C)C)Cc1ccncc1
• InChI: InChI=1S/C19H31N3/c1-4-22(15-18-9-11-20-12-10-18)19-8-6-14-21(16-19)13-5-7-17(2)3/h5,7,9-12,17,19H,4,6,8,13-16H2,1-3H3/b7-5+
• InChIKey: QTLQRGXCSQZFPI-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2E)-4-methylpent-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(2E)-4-methylpent-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(2E)-4-methyl-2-penten-1-yl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19849789
• LogD (pH = 7.4): 1.4293568
• Log P: 3.3874598
• 摩尔折射率: 96.4085 cm^3
• 极化性: 37.35407 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -2.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5