1-(2-methyl-5-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 511513
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(CC2)CCn2cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H27N5O2/c1-17-4-5-18(16-19(17)26-9-6-22-21(26)28)20(27)25-14-12-24(13-15-25)11-10-23-7-2-3-8-23/h2-5,7-8,16H,6,9-15H2,1H3,(H,22,28)
• InChIKey: ITMNNRWVNGEHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-[2-methyl-5-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10631285
• LogD (pH = 7.4): 1.3599037
• Log P: 1.5574423
• 摩尔折射率: 109.3489 cm^3
• 极化性: 41.125046 Å^3
• 极化表面积: 60.82 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: 3
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 60.82 Å^2
• 可自由旋转的化学键: 5