3-(oxolan-2-ylmethyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 571204
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O4/c31-23(17-19-7-2-1-3-8-19)29-14-11-20(12-15-29)26(22-10-4-5-13-27-22)24(32)30(25(33)28-26)18-21-9-6-16-34-21/h1-5,7-8,10,13,20-21H,6,9,11-12,14-18H2,(H,28,33)
• InChIKey: QQRJUPXRUKXIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-[1-(2-phenylacetyl)piperidin-4-yl]-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(phenylacetyl)-4-piperidinyl]-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.617278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9149146
• LogD (pH = 7.4): 1.9209102
• Log P: 1.9212509
• 摩尔折射率: 125.2534 cm^3
• 极化性: 48.794094 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.35
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6