3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenoxypropanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 385925
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(Oc2ccccc2)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C28H32FN3O4/c1-19(36-24-5-3-2-4-6-24)25(33)31-15-13-22(14-16-31)28(17-20-9-11-23(29)12-10-20)26(34)32(27(35)30-28)18-21-7-8-21/h2-6,9-12,19,21-22H,7-8,13-18H2,1H3,(H,30,35)
• InChIKey: RVOWTOYHJFKTSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.732452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7977498
• LogD (pH = 7.4): 3.7975528
• Log P: 3.7977524
• 摩尔折射率: 132.1751 cm^3
• 极化性: 51.193657 Å^3
• 极化表面积: 78.95 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: 3.66
• LOG S: -5.24
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8