5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 319673
• 分子式: C24H27ClFN3O2
• 平均质量: 443.9414832
• 单一同位素质量: 443.17758302
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(F)cccc2Cl)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H27ClFN3O2/c25-20-9-4-10-21(26)19(20)16-29-14-11-18(12-15-29)24(22(30)27-23(31)28-24)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2,(H2,27,28,30,31)
• InChIKey: QVRJCGSBCQHANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.648204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9611561
• LogD (pH = 7.4): 4.469091
• Log P: 4.698592
• 摩尔折射率: 119.2286 cm^3
• 极化性: 45.977726 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.52
• LOG S: -5.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7