5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 378301
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C25H27N5O3/c1-2-25(23(32)30(24(33)28-25)16-20-5-3-4-11-26-20)19-9-13-29(14-10-19)22(31)18-7-6-17-8-12-27-21(17)15-18/h3-8,11-12,15,19,27H,2,9-10,13-14,16H2,1H3,(H,28,33)
• InChIKey: UBLVMRAPEJZIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(1H-indol-6-ylcarbonyl)-4-piperidinyl]-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.238627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.179125
• LogD (pH = 7.4): 2.1959286
• Log P: 2.1962104
• 摩尔折射率: 123.1562 cm^3
• 极化性: 48.27526 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.94
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4