3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 479015
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C28H32N4O4/c1-3-4-18-32-26(34)28(30-27(32)35,16-8-12-21-10-6-5-7-11-21)22-14-19-31(20-15-22)25(33)23-13-9-17-29-24(23)36-2/h5-7,9-11,13,17,22H,8,12,14-16,18-20H2,1-2H3,(H,30,35)
• InChIKey: UNOBTTAIKFOAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.075995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.815679
• LogD (pH = 7.4): 3.8156528
• Log P: 3.8157442
• 摩尔折射率: 137.134 cm^3
• 极化性: 51.809097 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.69
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8