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

• ChemBase编号: 339580
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c[nH]c3c2cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H34N4O3/c1-2-11-25(23(30)29(24(31)27-25)17-20-6-5-14-32-20)19-9-12-28(13-10-19)16-18-15-26-22-8-4-3-7-21(18)22/h3-4,7-8,15,19-20,26H,2,5-6,9-14,16-17H2,1H3,(H,27,31)
• InChIKey: XSWRQTSYYFUEJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13831244
• LogD (pH = 7.4): 1.3998957
• Log P: 3.1144998
• 摩尔折射率: 123.7493 cm^3
• 极化性: 49.282772 Å^3
• 极化表面积: 77.67 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: 2.68
• LOG S: -4.87
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5