5-ethyl-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 482816
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H31N5O2S/c1-3-25(23(31)30(24(32)28-25)13-10-22-17(2)26-16-33-22)19-8-11-29(12-9-19)15-20-14-18-6-4-5-7-21(18)27-20/h4-7,14,16,19,27H,3,8-13,15H2,1-2H3,(H,28,32)
• InChIKey: QNGOBFBIPSHZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.440173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33946258
• LogD (pH = 7.4): 2.1074755
• Log P: 3.10708
• 摩尔折射率: 129.8331 cm^3
• 极化性: 51.07661 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 3.07
• LOG S: -5.66
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6