3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 494739
• 分子式: C27H32FN3O5
• 平均质量: 497.5584832
• 单一同位素质量: 497.23259936
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)OC)CC1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C27H32FN3O5/c1-3-27(19-10-12-30(13-11-19)15-18-8-9-21(28)24(14-18)34-2)25(32)31(26(33)29-27)16-20-17-35-22-6-4-5-7-23(22)36-20/h4-9,14,19-20H,3,10-13,15-17H2,1-2H3,(H,29,33)
• InChIKey: UTMKMXBDLQIHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.086943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1841385
• LogD (pH = 7.4): 2.9260242
• Log P: 3.5122313
• 摩尔折射率: 131.2033 cm^3
• 极化性: 51.03878 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.07
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5