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

• ChemBase编号: 452879
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(n(ccn1)C)C(NC1CCN(c2ccc(cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)19(20-21-11-14-23(20)3)22-16-9-12-24(13-10-16)17-5-7-18(25-4)8-6-17/h5-8,11,14-16,19,22H,9-10,12-13H2,1-4H3
• InChIKey: WMUYJAOADXYIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14533876
• LogD (pH = 7.4): 1.8255785
• Log P: 2.9264817
• 摩尔折射率: 102.3868 cm^3
• 极化性: 39.53053 Å^3
• 极化表面积: 42.32 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: 2.79
• LOG S: -3.07
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6