2-(dimethylamino)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 440623
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)c1nccn1C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-6-5-7-17(14-15)18(22(2)3)20(25)24-11-8-16(9-12-24)19-21-10-13-23(19)4/h5-7,10,13-14,16,18H,8-9,11-12H2,1-4H3
• InChIKey: ZDUVRUCGGOBGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3319506
• LogD (pH = 7.4): 1.9240234
• Log P: 2.256386
• 摩尔折射率: 101.1758 cm^3
• 极化性: 38.840057 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4