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

• ChemBase编号: 553200
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1)C)C(=O)C
• InChI: InChI=1S/C24H32N4O2/c1-17-22(18(2)25-23(17)19(3)29)24(30)28-11-7-10-21(16-28)27-14-12-26(13-15-27)20-8-5-4-6-9-20/h4-6,8-9,21,25H,7,10-16H2,1-3H3
• InChIKey: IMBWWVUIUFZGOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3444186
• LogD (pH = 7.4): 2.6433277
• Log P: 2.7642026
• 摩尔折射率: 121.9387 cm^3
• 极化性: 45.5184 Å^3
• 极化表面积: 59.65 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: 2.34
• LOG S: -4.63
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4