5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 368304
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2sc3c(c2)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H33N3O3S/c1-2-11-25(23(29)28(24(30)26-25)16-20-7-5-14-31-20)19-9-12-27(13-10-19)17-21-15-18-6-3-4-8-22(18)32-21/h3-4,6,8,15,19-20H,2,5,7,9-14,16-17H2,1H3,(H,26,30)
• InChIKey: DUGKXMGDNBEHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.615794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80594313
• LogD (pH = 7.4): 2.3824801
• Log P: 4.024202
• 摩尔折射率: 125.787 cm^3
• 极化性: 50.24578 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: 3.72
• LOG S: -5.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5