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

• ChemBase编号: 451519
• 分子式: C25H28ClFN4O3
• 平均质量: 486.9662232
• 单一同位素质量: 486.18339668
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(F)cccc2Cl)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1c(F)cccc1Cl)c1ccccn1
• InChI: InChI=1S/C25H28ClFN4O3/c26-20-6-3-7-21(27)19(20)16-30-12-9-17(10-13-30)25(22-8-1-2-11-28-22)23(32)31(24(33)29-25)15-18-5-4-14-34-18/h1-3,6-8,11,17-18H,4-5,9-10,12-16H2,(H,29,33)
• InChIKey: OSZLZYASCFSWGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.571024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7204263
• LogD (pH = 7.4): 3.1509395
• Log P: 3.3312364
• 摩尔折射率: 125.8941 cm^3
• 极化性: 48.848812 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.24
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6