1-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 532468
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: N1(c2ccc(cc2)C)CCC(NC(Cc2ncccc2C)C)CC1
• Canonical SMILES: CC(Cc1ncccc1C)NC1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3/c1-16-6-8-20(9-7-16)24-13-10-19(11-14-24)23-18(3)15-21-17(2)5-4-12-22-21/h4-9,12,18-19,23H,10-11,13-15H2,1-3H3
• InChIKey: CEJXZHDGQBGASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-(4-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidin-4-amine
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1-(4-methylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7131151
• LogD (pH = 7.4): 1.53404
• Log P: 3.993751
• 摩尔折射率: 101.7771 cm^3
• 极化性: 39.19743 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.25
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5