5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 602014
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C2Cc3c(C2)cccc3)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32FN3O3/c1-34-15-14-31-25(32)27(29-26(31)33,18-19-6-8-23(28)9-7-19)22-10-12-30(13-11-22)24-16-20-4-2-3-5-21(20)17-24/h2-9,22,24H,10-18H2,1H3,(H,29,33)
• InChIKey: NPOLIRATSLSDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.001148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4362306
• LogD (pH = 7.4): 1.847192
• Log P: 3.6401508
• 摩尔折射率: 128.8968 cm^3
• 极化性: 49.502743 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6