methyl(piperidin-4-ylmethyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 859113
• 分子式: C14H23N3
• 平均质量: 233.35252
• 单一同位素质量: 233.18919775
• SMILES: N(C(c1ccncc1)C)(CC1CCNCC1)C
• Canonical SMILES: CC(c1ccncc1)N(CC1CCNCC1)C
• InChI: InChI=1S/C14H23N3/c1-12(14-5-9-16-10-6-14)17(2)11-13-3-7-15-8-4-13/h5-6,9-10,12-13,15H,3-4,7-8,11H2,1-2H3
• InChIKey: PSMCVJQZJCLSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(piperidin-4-ylmethyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl(piperidin-4-ylmethyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-methyl-N-(piperidin-4-ylmethyl)-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.4127197
• LogD (pH = 7.4): -3.7060428
• Log P: 1.2179041
• 摩尔折射率: 71.837 cm^3
• 极化性: 28.354712 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: 0.29
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4