1-(3,5-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 847905
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-14-6-5-7-18(12-14)13-23-8-10-24(11-9-23)21(26)19-15(2)20(17(4)25)22-16(19)3/h5-7,12,22H,8-11,13H2,1-4H3
• InChIKey: JVUCQOQYVLLIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.466713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7704363
• LogD (pH = 7.4): 2.594148
• Log P: 2.6267679
• 摩尔折射率: 105.8637 cm^3
• 极化性: 39.501377 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4