4-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-methylimidazolidin-2-one

• ChemBase编号: 466849
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)C1CN(C(=O)N1)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19-11-14(18-16(19)23)15(22)21-7-5-20(6-8-21)10-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,23)
• InChIKey: CIWPPNWIUPACGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-methylimidazolidin-2-one
• IUPAC传统名: 4-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-1-methylimidazolidin-2-one
• 别名: 4-{[4-(3-chlorobenzyl)-1-piperazinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.415565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.049653783
• LogD (pH = 7.4): 0.620749
• Log P: 0.64165586
• 摩尔折射率: 88.7767 cm^3
• 极化性: 34.26777 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3