N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-propylpiperidin-4-amine

• ChemBase编号: 852312
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: c1(n(ccn1)C)C(NC1CCN(CC1)CCC)C(C)C
• Canonical SMILES: CCCN1CCC(CC1)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C16H30N4/c1-5-9-20-10-6-14(7-11-20)18-15(13(2)3)16-17-8-12-19(16)4/h8,12-15,18H,5-7,9-11H2,1-4H3
• InChIKey: PHRBFNYZRWGUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-propylpiperidin-4-amine
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-propylpiperidin-4-amine
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-propylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5409636
• LogD (pH = 7.4): -0.3122686
• Log P: 2.0723631
• 摩尔折射率: 84.6977 cm^3
• 极化性: 33.34012 Å^3
• 极化表面积: 33.09 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: 1.71
• LOG S: -1.68
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6