1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 403228
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: C(=O)(N1CCN(Cc2cnc(Cl)cc2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C(=O)N1CCN(CC1)Cc1ccc(nc1)Cl)N(C)C
• InChI: InChI=1S/C21H27ClN4O/c1-16-4-7-18(8-5-16)20(24(2)3)21(27)26-12-10-25(11-13-26)15-17-6-9-19(22)23-14-17/h4-9,14,20H,10-13,15H2,1-3H3
• InChIKey: UMTURIRLSJWCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(dimethylamino)-2-(4-methylphenyl)ethanone
• 别名: 2-{4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8208431
• LogD (pH = 7.4): 2.62256
• Log P: 2.9365551
• 摩尔折射率: 111.4593 cm^3
• 极化性: 42.81399 Å^3
• 极化表面积: 39.68 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: 2.83
• LOG S: -4.44
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5