N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase编号: 314247
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: C(C1CC1)(c1nccc(c1)C)NC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NC(c1nccc(c1)C)C1CC1)C
• InChI: InChI=1S/C19H31N3/c1-14(2)13-22-10-7-17(8-11-22)21-19(16-4-5-16)18-12-15(3)6-9-20-18/h6,9,12,14,16-17,19,21H,4-5,7-8,10-11,13H2,1-3H3
• InChIKey: RUBCXXZCBUTVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-isobutylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8387775
• LogD (pH = 7.4): 0.46158248
• Log P: 3.1724584
• 摩尔折射率: 92.5507 cm^3
• 极化性: 36.766872 Å^3
• 极化表面积: 28.16 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: 1
• Log P: 3.21
• LOG S: -1.83
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 6