5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 325914
• 分子式: C26H37ClN4O3
• 平均质量: 489.04998
• 单一同位素质量: 488.25541874
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H37ClN4O3/c1-3-13-26(24(33)31(25(34)28-26)17-12-22-5-4-14-29(22)2)20-10-15-30(16-11-20)23(32)18-19-6-8-21(27)9-7-19/h6-9,20,22H,3-5,10-18H2,1-2H3,(H,28,34)
• InChIKey: NKKAHKLANYCFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(4-chlorophenyl)acetyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.6537895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11060609
• LogD (pH = 7.4): 1.4902312
• Log P: 3.0821233
• 摩尔折射率: 133.6891 cm^3
• 极化性: 52.006016 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.16
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6