3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 603136
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C#Cc2ccccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-27(22-15-17-29(18-16-22)24(31)13-10-20-6-4-3-5-7-20)25(32)30(26(33)28-27)19-14-21-8-11-23(34-2)12-9-21/h3-9,11-12,22H,14-19H2,1-2H3,(H,28,33)
• InChIKey: MNMGJAZTDBKMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.027117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3634903
• LogD (pH = 7.4): 3.3633902
• Log P: 3.3634915
• 摩尔折射率: 126.5771 cm^3
• 极化性: 49.287426 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.95
• LOG S: -7.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6