5-benzyl-5-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 672220
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C26H31N5O3/c32-23(20-9-6-14-31(18-20)22-10-4-5-13-27-22)30-15-11-21(12-16-30)26(24(33)28-25(34)29-26)17-19-7-2-1-3-8-19/h1-5,7-8,10,13,20-21H,6,9,11-12,14-18H2,(H2,28,29,33,34)
• InChIKey: LWOXGJBJMWKOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[1-(pyridin-2-yl)piperidine-3-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.171754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5958372
• LogD (pH = 7.4): 2.4311576
• Log P: 2.4755678
• 摩尔折射率: 128.8914 cm^3
• 极化性: 49.239105 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.35
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5