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

• ChemBase编号: 485452
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(CC1)CCCc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)CCCc1ccccc1)c1ccccn1
• InChI: InChI=1S/C27H34N4O3/c32-25-27(24-12-4-5-15-28-24,29-26(33)31(25)20-23-11-7-19-34-23)22-13-17-30(18-14-22)16-6-10-21-8-2-1-3-9-21/h1-5,8-9,12,15,22-23H,6-7,10-11,13-14,16-20H2,(H,29,33)
• InChIKey: APQXHVNPHTVCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.766255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.058706935
• LogD (pH = 7.4): 1.5976696
• Log P: 3.1899886
• 摩尔折射率: 130.2289 cm^3
• 极化性: 50.85908 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: 1.9
• LOG S: -5.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8