5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 335160
• 分子式: C25H32FN3O5
• 平均质量: 473.5370832
• 单一同位素质量: 473.23259936
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2oc(cc2)COC)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(o1)COC
• InChI: InChI=1S/C25H32FN3O5/c1-32-13-12-29-23(30)25(27-24(29)31,15-18-4-3-5-20(26)14-18)19-8-10-28(11-9-19)16-21-6-7-22(34-21)17-33-2/h3-7,14,19H,8-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: CZKZOBSMPUTCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.544015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29335403
• LogD (pH = 7.4): 1.4763942
• Log P: 2.238135
• 摩尔折射率: 124.9975 cm^3
• 极化性: 48.00414 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.1
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 8