5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 356131
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C28H34FN3O4/c1-19(2)17-32-26(33)28(30-27(32)34,16-20-4-3-5-23(29)14-20)22-8-10-31(11-9-22)18-21-6-7-24-25(15-21)36-13-12-35-24/h3-7,14-15,19,22H,8-13,16-18H2,1-2H3,(H,30,34)
• InChIKey: QWAFTACPVFOZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-5-(3-fluorobenzyl)-3-isobutyl-2,4-imidazolidinedione

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.813248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6033678
• LogD (pH = 7.4): 3.376199
• Log P: 4.186522
• 摩尔折射率: 134.8201 cm^3
• 极化性: 52.16975 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6