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

• ChemBase编号: 541524
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)Cc1nccn1C)c1cccc(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-16-6-5-7-17(14-16)19(22(2)3)20(26)25-12-10-24(11-13-25)15-18-21-8-9-23(18)4/h5-9,14,19H,10-13,15H2,1-4H3
• InChIKey: KPROPWWBMBTXFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9633692
• LogD (pH = 7.4): 1.1885117
• Log P: 1.5083783
• 摩尔折射率: 104.9286 cm^3
• 极化性: 40.36487 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5