5-(1-benzylpiperidin-4-yl)-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 376523
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)Cc1ccccc1)c1ccccn1
• InChI: InChI=1S/C25H30N4O3/c30-23-25(22-10-4-5-13-26-22,27-24(31)29(23)18-21-9-6-16-32-21)20-11-14-28(15-12-20)17-19-7-2-1-3-8-19/h1-5,7-8,10,13,20-21H,6,9,11-12,14-18H2,(H,27,31)
• InChIKey: HNDAROMBKCTVHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.765384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33629104
• LogD (pH = 7.4): 1.4086906
• Log P: 2.5844898
• 摩尔折射率: 120.8729 cm^3
• 极化性: 47.251102 Å^3
• 极化表面积: 74.77 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: 1.38
• LOG S: -4.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6