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

• ChemBase编号: 738947
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(C(=O)N2C(C(=O)N3CCN(CC3)C)CNCC2)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CNCCN1C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H29N5O3/c1-12-16(13(2)21-17(12)14(3)25)19(27)24-6-5-20-11-15(24)18(26)23-9-7-22(4)8-10-23/h15,20-21H,5-11H2,1-4H3
• InChIKey: XVHQNQLIQGMJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.67
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.7037654
• LogD (pH = 7.4): -1.0721635
• Log P: -0.81670594
• 摩尔折射率: 104.4108 cm^3
• 极化性: 39.394073 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.441599
• 质子受体: 5