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

• ChemBase编号: 438755
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2oc3c(c2)cccc3)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1cc2c(o1)cccc2)c1ccccn1
• InChI: InChI=1S/C27H30N4O4/c32-25-27(24-9-3-4-12-28-24,29-26(33)31(25)18-21-7-5-15-34-21)20-10-13-30(14-11-20)17-22-16-19-6-1-2-8-23(19)35-22/h1-4,6,8-9,12,16,20-21H,5,7,10-11,13-15,17-18H2,(H,29,33)
• InChIKey: UJELKBPKBOOXNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.511768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25239936
• LogD (pH = 7.4): 1.493808
• Log P: 2.5301476
• 摩尔折射率: 129.5915 cm^3
• 极化性: 51.62501 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.32
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6