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

• ChemBase编号: 407254
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N4O2S/c1-23(21(28)27(22(29)25-23)13-16-8-11-30-15-16)18-6-9-26(10-7-18)14-19-12-17-4-2-3-5-20(17)24-19/h2-5,8,11-12,15,18,24H,6-7,9-10,13-14H2,1H3,(H,25,29)
• InChIKey: AOFFHQCPIBKFEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.22
• LOG S: -5.45
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 117.9655 cm^3
• 极化性: 46.50894 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.581792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3492155
• LogD (pH = 7.4): 2.1125083
• Log P: 3.1537359