1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-methylpentyl)piperidin-4-amine

• ChemBase编号: 667016
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: n1(c(ncc1)C)c1ccc(N2CCC(CC2)NCCC(CC)C)cc1
• Canonical SMILES: CCC(CCNC1CCN(CC1)c1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C21H32N4/c1-4-17(2)9-12-23-19-10-14-24(15-11-19)20-5-7-21(8-6-20)25-16-13-22-18(25)3/h5-8,13,16-17,19,23H,4,9-12,14-15H2,1-3H3
• InChIKey: KPVGIFRSSADMAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-methylpentyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-N-(3-methylpentyl)piperidin-4-amine
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-methylpentyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7396991
• LogD (pH = 7.4): 0.6182708
• Log P: 3.6667638
• 摩尔折射率: 116.0553 cm^3
• 极化性: 41.42071 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.38
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 10