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

• ChemBase编号: 708436
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCC3)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H34N4O3/c1-2-12-27(25(32)31(26(33)29-27)16-10-23-5-3-4-13-28-23)22-8-14-30(15-9-22)19-20-6-7-24-21(18-20)11-17-34-24/h3-7,13,18,22H,2,8-12,14-17,19H2,1H3,(H,29,33)
• InChIKey: LZUONGDUBWRRSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.415793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40539375
• LogD (pH = 7.4): 2.203866
• Log P: 3.3046515
• 摩尔折射率: 130.8138 cm^3
• 极化性: 50.84005 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6