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

• ChemBase编号: 383706
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c[nH]c3c2cccc3)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O4/c1-27(20-11-13-30(14-12-20)16-19-15-28-22-9-5-4-8-21(19)22)25(32)31(26(33)29-27)17-18-7-6-10-23(34-2)24(18)35-3/h4-10,15,20,28H,11-14,16-17H2,1-3H3,(H,29,33)
• InChIKey: ZVEWXIGCUKATCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13590407
• LogD (pH = 7.4): 1.3751659
• Log P: 3.1379504
• 摩尔折射率: 133.9086 cm^3
• 极化性: 52.897182 Å^3
• 极化表面积: 86.9 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: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.26
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5